N-[(5-methanesulfonylpyridin-2-yl)methyl]-5-(1-methyl-1H-pyrazol-5-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 313236
• Molecular Formular: C24H20F3N5O4S
• Molecular Mass: 531.5069096
• Monoisotopic Mass: 531.11880981
• SMILES: c1c(cc(c(=O)n1c1cccc(c1)C(F)(F)F)C(=O)NCc1ncc(cc1)S(=O)(=O)C)c1ccnn1C
• Canonical SMILES: O=C(c1cc(cn(c1=O)c1cccc(c1)C(F)(F)F)c1ccnn1C)NCc1ccc(cn1)S(=O)(=O)C
• InChI: InChI=1S/C24H20F3N5O4S/c1-31-21(8-9-30-31)15-10-20(22(33)29-12-17-6-7-19(13-28-17)37(2,35)36)23(34)32(14-15)18-5-3-4-16(11-18)24(25,26)27/h3-11,13-14H,12H2,1-2H3,(H,29,33)
• InChIKey: BSIRHPGCYXLICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methanesulfonylpyridin-2-yl)methyl]-5-(1-methyl-1H-pyrazol-5-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(5-methanesulfonylpyridin-2-yl)methyl]-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• Synonyms: Avelestat (AZD9668)

Database IDs

• CAS Number: 848141-11-7

CALCULATED PROPERTIES

• Acid pKa: 11.469436
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0725694
• LogD (pH = 7.4): 1.0726284
• Log P: 1.0726624
• Molar Refractivity: 140.5815 cm^3
• Polarizability: 48.51303 Å^3
• Polar Surface Area: 114.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base