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

• ChemBase ID: 96747
• Molecular Formular: C11H7Cl2FN2O2
• Molecular Mass: 289.0898832
• Monoisotopic Mass: 287.98686105
• SMILES: n1c(c(cc(c1Cl)F)C(=O)NCc1ccco1)Cl
• Canonical SMILES: O=C(c1cc(F)c(nc1Cl)Cl)NCc1ccco1
• InChI: InChI=1S/C11H7Cl2FN2O2/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: XMMUZOPQDPMRNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01765460
• PubChem SID: 162083396
• PubChem CID: 2782029

CALCULATED PROPERTIES

• Acid pKa: 11.9087925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.405755
• LogD (pH = 7.4): 2.4057431
• Log P: 2.405755
• Molar Refractivity: 66.8283 cm^3
• Polarizability: 24.418423 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true