N-(2-fluorophenyl)-5-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 336048
• Molecular Formular: C21H20FN3OS
• Molecular Mass: 381.4664032
• Monoisotopic Mass: 381.1311115
• SMILES: s1c(C2N(Cc3cnccc3)CCC2)ccc1C(=O)Nc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1cccnc1)Nc1ccccc1F
• InChI: InChI=1S/C21H20FN3OS/c22-16-6-1-2-7-17(16)24-21(26)20-10-9-19(27-20)18-8-4-12-25(18)14-15-5-3-11-23-13-15/h1-3,5-7,9-11,13,18H,4,8,12,14H2,(H,24,26)
• InChIKey: JGFPROYHWGDWCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-5-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-(2-fluorophenyl)-5-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: N-(2-fluorophenyl)-5-[1-(3-pyridinylmethyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.693946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1857157
• LogD (pH = 7.4): 3.8186157
• Log P: 4.1669154
• Molar Refractivity: 106.6915 cm^3
• Polarizability: 39.963665 Å^3
• Polar Surface Area: 45.23 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: 2.92
• LOG S: -3.18
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5