5-amino-4-(1H-1,3-benzodiazol-2-yl)-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrol-3-one

• ChemBase ID: 229766
• Molecular Formular: C17H13FN4O
• Molecular Mass: 308.3097232
• Monoisotopic Mass: 308.10733928
• SMILES: C1(=C(N(CC1=O)c1ccc(cc1)F)N)c1nc2c([nH]1)cccc2
• Canonical SMILES: Fc1ccc(cc1)N1CC(=O)C(=C1N)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H13FN4O/c18-10-5-7-11(8-6-10)22-9-14(23)15(16(22)19)17-20-12-3-1-2-4-13(12)21-17/h1-8H,9,19H2,(H,20,21)
• InChIKey: UHKVTDAMDJCTIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-(1H-1,3-benzodiazol-2-yl)-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrol-3-one
• IUPAC Traditional name: 5-amino-4-(1H-1,3-benzodiazol-2-yl)-1-(4-fluorophenyl)-2H-pyrrol-3-one
• Synonyms: 5-Amino-4-(1H-benzoimidazol-2-yl)-1-(4-fluoro-phenyl)-1,2-dihydro-pyrrol-3-one

Database IDs

• MDL Number: MFCD06380150
• PubChem SID: 164285676
• PubChem CID: 2449224

CALCULATED PROPERTIES

• Acid pKa: 2.7507894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9182042
• LogD (pH = 7.4): 0.61234206
• Log P: 2.0559282
• Molar Refractivity: 94.4786 cm^3
• Polarizability: 32.698986 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%