(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[(4S)-4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}cyclohexyl]butanamide

• ChemBase ID: 4745
• Molecular Formular: C22H30F2N6O2
• Molecular Mass: 448.5094064
• Monoisotopic Mass: 448.23983067
• SMILES: [C@H]([C@@H](C(=O)N1CC(CC1)(F)F)N)(C(=O)N(C)C)[C@H]1CC[C@@H](CC1)c1ccc2n(c1)ncn2
• Canonical SMILES: O=C([C@H]([C@@H](C(=O)N1CCC(C1)(F)F)N)[C@@H]1CC[C@H](CC1)c1ccc2n(c1)ncn2)N(C)C
• InChI: InChI=1S/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h7-8,11,13-15,18-19H,3-6,9-10,12,25H2,1-2H3/t14-,15-,18-,19-/m0/s1
• InChIKey: JNAZOMVWUGPITI-LNMJFAINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[(4S)-4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}cyclohexyl]butanamide
• IUPAC Traditional name: (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[(4S)-4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}cyclohexyl]butanamide
• Synonyms: (2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-YLCYCLOHEXYL)BUTANAMIDE

Database IDs

• PubChem SID: 160968177; 99443563
• PubChem CID: 11554165

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.912247
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24631256
• LogD (pH = 7.4): 1.3230392
• Log P: 1.6166552
• Molar Refractivity: 125.9769 cm^3
• Polarizability: 43.78613 Å^3
• Polar Surface Area: 96.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.56
• LOG S: -3.29
• Solubility (Water): 2.30e-01 g/l

DETAILS

DrugBank - DB07092

Drug information: experimental