N-(3-fluorophenyl)-5-[1-(1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 448747
• Molecular Formular: C20H18FN3O2S
• Molecular Mass: 383.4392232
• Monoisotopic Mass: 383.11037605
• SMILES: N1(C(=O)c2[nH]ccc2)C(c2sc(C(=O)Nc3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC(=O)c1ccc(s1)C1CCCN1C(=O)c1[nH]ccc1
• InChI: InChI=1S/C20H18FN3O2S/c21-13-4-1-5-14(12-13)23-19(25)18-9-8-17(27-18)16-7-3-11-24(16)20(26)15-6-2-10-22-15/h1-2,4-6,8-10,12,16,22H,3,7,11H2,(H,23,25)
• InChIKey: FTDZTKNAOWVOSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-5-[1-(1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-(3-fluorophenyl)-5-[1-(1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: N-(3-fluorophenyl)-5-[1-(1H-pyrrol-2-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.536563
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7410684
• LogD (pH = 7.4): 3.7410386
• Log P: 3.7410686
• Molar Refractivity: 103.8138 cm^3
• Polarizability: 38.09628 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.09
• LOG S: -4.63
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4