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[ CAS No. 764667-65-4 ] {[proInfo.proName]}

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Chemical Structure| 764667-65-4
Chemical Structure| 764667-65-4
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Product Details of [ 764667-65-4 ]

CAS No. :764667-65-4 MDL No. :MFCD11111443
Formula : C16H12F6N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QAEDTLFWHIEVPK-UHFFFAOYSA-N
M.W : 406.28 Pubchem ID :9887588
Synonyms :
Chemical Name :1-(3-(Trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione

Calculated chemistry of [ 764667-65-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.38
Num. rotatable bonds : 6
Num. H-bond acceptors : 10.0
Num. H-bond donors : 0.0
Molar Refractivity : 84.74
TPSA : 68.09 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 4.14
Log Po/w (MLOGP) : 2.85
Log Po/w (SILICOS-IT) : 3.65
Consensus Log Po/w : 2.82

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.44 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (Ali) : -2.15
Solubility : 2.85 mg/ml ; 0.00702 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.07
Solubility : 0.00347 mg/ml ; 0.00000853 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.96

Safety of [ 764667-65-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 764667-65-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 764667-65-4 ]

[ 764667-65-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 486460-21-3 ]
  • [ 764667-64-3 ]
  • [ 764667-65-4 ]
  • 2
  • [ 2033-24-1 ]
  • [ 486460-21-3 ]
  • [ 209995-38-0 ]
  • [ 764667-65-4 ]
YieldReaction ConditionsOperation in experiment
84% In 2000 mL of three necked flask , 150g(0.789mil)2,4,5- Trifluorophenylacetic acid,125g(0.86mol) isopropylidene malonate and 7.7g(63mol)DMAP(4-dimethylaminopyridine) were addded , plus 525 ml DMA (N,N- Dimethylacetamide) was dissolved with magnetic stirring .296mL(1.696mol)DIPEA(N,N-Diisopropylethylamine) was added at room temperature . The oil bath was heated to a reaction temperature of 50 C and 107 mL (0.868 mol) of pivaloyl chloride was added dropwise,Keeping the temperature above 55 C (1-2h). After completion of the dropwise addition at 55 C for 2 h, 3- (trifluoromethyl) -5,6,7,8-tetrahydro-1,2,4-triazolo [4,3-a] pyrazine (0.789 mol) was added, followed by 18 mL (0.237 mol) of trifluoroacetic acid was added dropwise, keeping the temperature at 55 C for 6 h. After cooling, 625 mL of 5% sodium bicarbonate solution was added, after adding 5g of the compound shown in the formula I keep temperature at 20 ~ 30 C and stirring for 2h,add 5% of sodium bicarbonate solution dropwise for 3 h, Stir at room temperature until no more solids are produced, after cooling to 5 C for 1 h, filtered and washed using three times with 200 mL of 20% DMA solution, washed with 400 mL of water and vaccum drying to obtain 269 g of solid which was tested as a compound of formula I in 84% yield,m/z:407.15[M+H]+.
  • 3
  • [ 1151240-88-8 ]
  • [ 486460-21-3 ]
  • [ 764667-65-4 ]
YieldReaction ConditionsOperation in experiment
82% With potassium tert-butylate; In tetrahydrofuran; at 20℃; for 1h; Potassium tert-butoxide (2.24 g, 20 mmol) was dissolved in 40 mL of tetrahydrofuran in a 100 mL single-necked flask.Stir at room temperature for one minute. Then compound III (1.91 g, 10 mmol) was added in sequence.Compound II (2.60 g, 10 mmol) was stirred at room temperature for 60 min.Thereafter, the reaction solvent tetrahydrofuran was distilled off under reduced pressure, and then 50 mL of water and 50 mL of dichloromethane were added.The organic phase was extracted and the organic phase was dried with anhydrous sodium sulfate and evaporatedThe crude product was recrystallized from dichloromethane and cyclohexane to give 3.33 g of Compound IV.The yield was 82% and the purity was 99%.
  • 4
  • [ 1256815-03-8 ]
  • [ 486460-21-3 ]
  • [ 764667-65-4 ]
YieldReaction ConditionsOperation in experiment
91% Dichloromethane (100 ml) and the keto acid compound (10.0 g, 43.07 mmol) prepared in Example 8 were added to a 250 ml three-necked flask, and dissolved by stirring. Oxalyl chloride (6.56 g, 51.68 mmol) was added dropwise at 10 to 15 C, and the dropwise addition was completed, and the mixture was heated to 30 to 35 C to stir the reaction. The reaction was completed, and concentrated under reduced pressure at 30 to 40 C to dryness to pale-yellow liquid (10.91 g, 43.64 mmol), methylene chloride (100 ml), triethylamine (5.79 g, 57.24 mmol) and the above yellow liquid (10.0 g, 52.04 mmol) was dissolved by stirring. The solution of the free base (13.0 g, 52.04 mmol) / dichloromethane (20 ml) of the compound of the formula a was added dropwise to 0 to 5 C, and the dropwise addition was completed. After the completion of the dropwise addition, the mixture was heated to 10 to 15 C to stir the reaction. The reaction was completed, water was added and stirred. Layering, taking the lower organic phase and discarding the upper aqueous phase. The organic phase was washed with a 5% aqueous solution of sodium chloride and concentrated to dryness to dryness to dryness to afford white solid (19.24 g, 47.36 mmol) as a ketoamide compound in a molar yield of 91%.
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