N-{2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}-2-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-[1,3]oxazolo[4,5-c]pyridin-4-amine

• ChemBase ID: 4156
• Molecular Formular: C22H23F2N7O
• Molecular Mass: 439.4611264
• Monoisotopic Mass: 439.19321483
• SMILES: C1CN[C@H](CC1)C(F)(F)CNc1c2c(ccn1)oc(n2)Cc1ccccc1n1ncnc1
• Canonical SMILES: FC([C@H]1CCCCN1)(CNc1nccc2c1nc(o2)Cc1ccccc1n1cncn1)F
• InChI: InChI=1S/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)/t18-/m1/s1
• InChIKey: VYJOAYZRCNHDNG-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}-2-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-[1,3]oxazolo[4,5-c]pyridin-4-amine
• IUPAC Traditional name: N-{2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}-2-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-[1,3]oxazolo[4,5-c]pyridin-4-amine
• Synonyms: N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-AMINE

Database IDs

• PubChem SID: 160967588; 46504952
• PubChem CID: 5287492

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354414
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2098737
• LogD (pH = 7.4): 2.6096087
• Log P: 2.7725046
• Molar Refractivity: 116.9765 cm^3
• Polarizability: 44.717953 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.81
• LOG S: -3.63
• Solubility (Water): 1.03e-01 g/l

DETAILS

DrugBank - DB04591

Drug information: experimental