N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-hydroxy-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 865296
• Molecular Formular: C16H20F3N3O2
• Molecular Mass: 343.3441096
• Monoisotopic Mass: 343.15076156
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCCC3)CC2)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: O=C(c1ccc(nc1O)C(F)(F)F)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C16H20F3N3O2/c17-16(18,19)13-8-5-10(15(24)22-13)14(23)21-12-7-6-11(12)20-9-3-1-2-4-9/h5,8-9,11-12,20H,1-4,6-7H2,(H,21,23)(H,22,24)/t11-,12+/m1/s1
• InChIKey: LGPAFLGSIDANOU-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-hydroxy-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-hydroxy-6-(trifluoromethyl)pyridine-3-carboxamide
• Synonyms: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-2-hydroxy-6-(trifluoromethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.454004
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.34684128
• LogD (pH = 7.4): 1.2297674
• Log P: 2.919517
• Molar Refractivity: 81.7913 cm^3
• Polarizability: 30.712185 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.12
• LOG S: -4.37
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4