4-cyano-N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 677762
• Molecular Formular: C19H21FN4O
• Molecular Mass: 340.3946432
• Monoisotopic Mass: 340.16993953
• SMILES: c1(n(cc(c1)C#N)C)C(=O)NCC(c1c(F)cccc1)N1CCCC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)NCC(c1ccccc1F)N1CCCC1)C
• InChI: InChI=1S/C19H21FN4O/c1-23-13-14(11-21)10-17(23)19(25)22-12-18(24-8-4-5-9-24)15-6-2-3-7-16(15)20/h2-3,6-7,10,13,18H,4-5,8-9,12H2,1H3,(H,22,25)
• InChIKey: CFRUBANXFQELLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-cyano-N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-methylpyrrole-2-carboxamide
• Synonyms: 4-cyano-N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.148394
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5237417
• LogD (pH = 7.4): 2.1453407
• Log P: 2.4786038
• Molar Refractivity: 95.347 cm^3
• Polarizability: 35.571075 Å^3
• Polar Surface Area: 61.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -3.6
• Polar Surface Area: 61.06 Å^2
• Rotatable Bonds: 5