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

• ChemBase ID: 451521
• Molecular Formular: C17H20F3N3O3
• Molecular Mass: 371.3542096
• Monoisotopic Mass: 371.14567618
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CC(F)(F)F)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CC(F)(F)F)C1CCCC1
• InChI: InChI=1S/C17H20F3N3O3/c1-26-15-10(8-21-14(24)7-17(18,19)20)6-12-13(22-15)9-23(16(12)25)11-4-2-3-5-11/h6,11H,2-5,7-9H2,1H3,(H,21,24)
• InChIKey: PQYNQARIJODLIC-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)-3,3,3-trifluoropropanamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3,3,3-trifluoropropanamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3,3,3-trifluoropropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.611799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.687326
• LogD (pH = 7.4): 1.6870806
• Log P: 1.6873311
• Molar Refractivity: 87.4718 cm^3
• Polarizability: 32.407734 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -3.22
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6