2,6-dichloro-5-fluoro-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

• ChemBase ID: 96745
• Molecular Formular: C11H7Cl2FN2OS
• Molecular Mass: 305.1554832
• Monoisotopic Mass: 303.96401743
• SMILES: n1c(c(cc(c1Cl)F)C(=O)NCc1cccs1)Cl
• Canonical SMILES: O=C(c1cc(F)c(nc1Cl)Cl)NCc1cccs1
• InChI: InChI=1S/C11H7Cl2FN2OS/c12-9-7(4-8(14)10(13)16-9)11(17)15-5-6-2-1-3-18-6/h1-4H,5H2,(H,15,17)
• InChIKey: ZSKSDLXPIZNQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-5-fluoro-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2,6-dichloro-5-fluoro-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: 2,6-Dichloro-5-fluoro-N-(thien-2-ylmethyl)nicotinamide

Database IDs

• MDL Number: MFCD01765455
• PubChem SID: 162083394
• PubChem CID: 2782025

CALCULATED PROPERTIES

• Acid pKa: 11.965457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2583897
• LogD (pH = 7.4): 3.2583795
• Log P: 3.25839
• Molar Refractivity: 71.3273 cm^3
• Polarizability: 26.17748 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-146°C

Safety Information

• Storage Warning: Harmful