6-(difluoromethyl)-2-{[(5-formyl-2-methoxyphenyl)methyl]sulfanyl}-4-phenylpyridine-3-carbonitrile

• ChemBase ID: 122304
• Molecular Formular: C22H16F2N2O2S
• Molecular Mass: 410.4364464
• Monoisotopic Mass: 410.0900552
• SMILES: c1(c(nc(cc1c1ccccc1)C(F)F)SCc1c(ccc(c1)C=O)OC)C#N
• Canonical SMILES: O=Cc1ccc(c(c1)CSc1nc(cc(c1C#N)c1ccccc1)C(F)F)OC
• InChI: InChI=1S/C22H16F2N2O2S/c1-28-20-8-7-14(12-27)9-16(20)13-29-22-18(11-25)17(10-19(26-22)21(23)24)15-5-3-2-4-6-15/h2-10,12,21H,13H2,1H3
• InChIKey: MFXHPKOBXPSJDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(difluoromethyl)-2-{[(5-formyl-2-methoxyphenyl)methyl]sulfanyl}-4-phenylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-(difluoromethyl)-2-{[(5-formyl-2-methoxyphenyl)methyl]sulfanyl}-4-phenylpyridine-3-carbonitrile
• Synonyms: 6-(difluoromethyl)-2-((5-formyl-2-methoxybenzyl)thio)-4-phenylnicotinonitrile

Database IDs

• PubChem SID: 162216657
• PubChem CID: 4399497

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.20314
• LogD (pH = 7.4): 5.20314
• Log P: 5.20314
• Molar Refractivity: 110.2706 cm^3
• Polarizability: 42.329624 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false