5-acetyl-2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile

• ChemBase ID: 96401
• Molecular Formular: C23H15ClF3N3O4S
• Molecular Mass: 521.8961096
• Monoisotopic Mass: 521.04238932
• SMILES: [N+](=O)(c1cc(c(cc1Sc1c(c(c(c(n1)C)C(=O)C)c1ccc(cc1)OC)C#N)Cl)C(F)(F)F)[O-]
• Canonical SMILES: N#Cc1c(nc(c(c1c1ccc(cc1)OC)C(=O)C)C)Sc1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C23H15ClF3N3O4S/c1-11-20(12(2)31)21(13-4-6-14(34-3)7-5-13)15(10-28)22(29-11)35-19-9-17(24)16(23(25,26)27)8-18(19)30(32)33/h4-9H,1-3H3
• InChIKey: QZMAZOAATGJWKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-acetyl-2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile
• Synonyms: 5-acetyl-2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]thio}-4-(4-methoxyphenyl)-6-methylnicotinonitrile

Database IDs

• MDL Number: MFCD00207869
• PubChem SID: 162083050
• PubChem CID: 2781449

CALCULATED PROPERTIES

• Acid pKa: 15.477335
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.9953246
• LogD (pH = 7.4): 5.9953256
• Log P: 5.9953256
• Molar Refractivity: 127.3172 cm^3
• Polarizability: 47.76292 Å^3
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false