(3R)-3-amino-1-[(8R)-8-methyl-2-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

• ChemBase ID: 4734
• Molecular Formular: C17H17F6N5O
• Molecular Mass: 421.3401992
• Monoisotopic Mass: 421.13372951
• SMILES: Fc1cc(F)c(cc1F)C[C@@H](N)CC(=O)N1CCn2c([C@H]1C)nc(n2)C(F)(F)F
• Canonical SMILES: N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCn2c([C@H]1C)nc(n2)C(F)(F)F
• InChI: InChI=1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/t8-,10-/m1/s1
• InChIKey: FDEXEPZGMKFCTG-PSASIEDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-amino-1-[(8R)-8-methyl-2-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• IUPAC Traditional name: (3R)-3-amino-1-[(8R)-8-methyl-2-(trifluoromethyl)-5H,6H,8H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• Synonyms: (2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE

Database IDs

• PubChem SID: 160968166; 99443552
• PubChem CID: 23661697

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15122606
• LogD (pH = 7.4): 1.3992693
• Log P: 2.795329
• Molar Refractivity: 102.182 cm^3
• Polarizability: 33.25603 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.16
• LOG S: -4.18
• Solubility (Water): 2.79e-02 g/l

DETAILS

DrugBank - DB07081

Drug information: experimental