ethyl 5-cyano-6-[(2-{[(2,6-dichloropyridin-4-yl)carbamoyl]amino}phenyl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 96694
• Molecular Formular: C22H14Cl2F3N5O3S
• Molecular Mass: 556.3444696
• Monoisotopic Mass: 555.01465035
• SMILES: n1c(c(cc(c1C(F)(F)F)C(=O)OCC)C#N)Sc1ccccc1NC(=O)Nc1cc(nc(c1)Cl)Cl
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)Sc1ccccc1NC(=O)Nc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C22H14Cl2F3N5O3S/c1-2-35-20(33)13-7-11(10-28)19(32-18(13)22(25,26)27)36-15-6-4-3-5-14(15)30-21(34)29-12-8-16(23)31-17(24)9-12/h3-9H,2H2,1H3,(H2,29,30,31,34)
• InChIKey: MLVNXECNRDVNKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-cyano-6-[(2-{[(2,6-dichloropyridin-4-yl)carbamoyl]amino}phenyl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-cyano-6-[(2-{[(2,6-dichloropyridin-4-yl)carbamoyl]amino}phenyl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: ethyl 5-cyano-6-{[2-({[(2,6-dichloro-4-pyridyl)amino]carbonyl}amino)phenyl]thio}-2-(trifluoromethyl)nicotinate

Database IDs

• MDL Number: MFCD00221334
• PubChem SID: 162083343
• PubChem CID: 2781928

CALCULATED PROPERTIES

• Acid pKa: 10.78063
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 6.595039
• LogD (pH = 7.4): 6.594869
• Log P: 6.595041
• Molar Refractivity: 134.566 cm^3
• Polarizability: 48.255005 Å^3
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false