N-{1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)-1H-pyrazol-5-yl}-2,6-dichloropyridine-4-carboxamide

• ChemBase ID: 96640
• Molecular Formular: C21H10Cl2F6N4O2
• Molecular Mass: 535.2261192
• Monoisotopic Mass: 534.00850026
• SMILES: n1(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(cc(n1)c1ccco1)NC(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)Nc1cc(nn1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccco1
• InChI: InChI=1S/C21H10Cl2F6N4O2/c22-16-4-10(5-17(23)30-16)19(34)31-18-9-14(15-2-1-3-35-15)32-33(18)13-7-11(20(24,25)26)6-12(8-13)21(27,28)29/h1-9H,(H,31,34)
• InChIKey: OVNCHTHGVAKYBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)-1H-pyrazol-5-yl}-2,6-dichloropyridine-4-carboxamide
• IUPAC Traditional name: N-{2-[3,5-bis(trifluoromethyl)phenyl]-5-(furan-2-yl)pyrazol-3-yl}-2,6-dichloropyridine-4-carboxamide
• Synonyms: N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-furyl)-1H-pyrazol-5-yl]-2,6-dichloroisonicotinamide

Database IDs

• MDL Number: MFCD02090352
• PubChem SID: 162083289
• PubChem CID: 2781845

CALCULATED PROPERTIES

• Acid pKa: 10.48514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.5200243
• LogD (pH = 7.4): 6.5196915
• Log P: 6.5200305
• Molar Refractivity: 117.8843 cm^3
• Polarizability: 43.315224 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false