2-chloro-N-{3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyrrol-2-yl}acetamide

• ChemBase ID: 247172
• Molecular Formular: C16H15ClFN3O
• Molecular Mass: 319.7612032
• Monoisotopic Mass: 319.08876802
• SMILES: c1(n(c(c(c1C#N)C)C)Cc1ccc(F)cc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1c(C#N)c(c(n1Cc1ccc(cc1)F)C)C
• InChI: InChI=1S/C16H15ClFN3O/c1-10-11(2)21(9-12-3-5-13(18)6-4-12)16(14(10)8-19)20-15(22)7-17/h3-6H,7,9H2,1-2H3,(H,20,22)
• InChIKey: MIGWOHWMEGTJLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyrrol-2-yl}acetamide
• IUPAC Traditional name: 2-chloro-N-{3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl}acetamide
• Synonyms: 2-chloro-N-[3-cyano-1-(4-fluorobenzyl)-4,5-dimethyl-1H-pyrrol-2-yl]acetamide

Database IDs

• MDL Number: MFCD06655395
• PubChem SID: 164303082
• PubChem CID: 4962012

CALCULATED PROPERTIES

• Acid pKa: 13.222471
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5774052
• LogD (pH = 7.4): 3.5774045
• Log P: 3.5774052
• Molar Refractivity: 85.3245 cm^3
• Polarizability: 31.173231 Å^3
• Polar Surface Area: 57.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 3.312

Product Information

• Purity: 95%