2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 668394
• Molecular Formular: C19H20FN3O
• Molecular Mass: 325.3800032
• Monoisotopic Mass: 325.1590405
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(c2c(F)cccc2)CC1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C19H20FN3O/c20-16-6-2-1-5-14(16)13-8-9-23(11-13)19-15(18(21)24)10-12-4-3-7-17(12)22-19/h1-2,5-6,10,13H,3-4,7-9,11H2,(H2,21,24)
• InChIKey: OVFWSSUVAKAYIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-[3-(2-fluorophenyl)-1-pyrrolidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6278477
• LogD (pH = 7.4): 3.2205493
• Log P: 3.2375927
• Molar Refractivity: 92.503 cm^3
• Polarizability: 33.867035 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.15
• LOG S: -4.26
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3