N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-fluoropyridine-4-carboxamide

• ChemBase ID: 405210
• Molecular Formular: C20H21FN4O3
• Molecular Mass: 384.4041432
• Monoisotopic Mass: 384.15976877
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1c(F)cncc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1ccncc1F)C1CCCC1
• InChI: InChI=1S/C20H21FN4O3/c1-28-19-12(9-23-18(26)14-6-7-22-10-16(14)21)8-15-17(24-19)11-25(20(15)27)13-4-2-3-5-13/h6-8,10,13H,2-5,9,11H2,1H3,(H,23,26)
• InChIKey: NHJAEXYPWPCTFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-fluoropyridine-4-carboxamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-fluoropyridine-4-carboxamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-fluoroisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.331998
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4015388
• LogD (pH = 7.4): 1.4015672
• Log P: 1.4015721
• Molar Refractivity: 100.6424 cm^3
• Polarizability: 37.503613 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -2.69
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5