4-({1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)-2-methoxypyridine-3-carbonitrile

• ChemBase ID: 818456
• Molecular Formular: C18H17FN4O2
• Molecular Mass: 340.3515832
• Monoisotopic Mass: 340.13355402
• SMILES: N1(C(=O)CC(Nc2c(c(ncc2)OC)C#N)C1)Cc1ccc(F)cc1
• Canonical SMILES: COc1nccc(c1C#N)NC1CN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4O2/c1-25-18-15(9-20)16(6-7-21-18)22-14-8-17(24)23(11-14)10-12-2-4-13(19)5-3-12/h2-7,14H,8,10-11H2,1H3,(H,21,22)
• InChIKey: IGAVCXZDLJUKNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)-2-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 4-({1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)-2-methoxypyridine-3-carbonitrile
• Synonyms: 4-{[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]amino}-2-methoxynicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.629637
• LogD (pH = 7.4): 1.6320262
• Log P: 1.6320567
• Molar Refractivity: 91.523 cm^3
• Polarizability: 33.908722 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -4.09
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5