2-chloro-N-[6-(2,4-dichlorophenoxy)pyridin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 79125
• Molecular Formular: C17H10Cl3N3O2
• Molecular Mass: 394.6392
• Monoisotopic Mass: 392.98385962
• SMILES: N(c1ccc(nc1)Oc1ccc(cc1Cl)Cl)C(=O)c1c(nccc1)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccc(cn1)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C17H10Cl3N3O2/c18-10-3-5-14(13(19)8-10)25-15-6-4-11(9-22-15)23-17(24)12-2-1-7-21-16(12)20/h1-9H,(H,23,24)
• InChIKey: FNHMFOIACDVCTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[6-(2,4-dichlorophenoxy)pyridin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-[6-(2,4-dichlorophenoxy)pyridin-3-yl]pyridine-3-carboxamide
• Synonyms: N3-[6-(2,4-dichlorophenoxy)-3-pyridyl]-2-chloronicotinamide

Database IDs

• MDL Number: MFCD00113897
• PubChem SID: 162043888
• PubChem CID: 2774720

CALCULATED PROPERTIES

• Acid pKa: 10.022607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7568135
• LogD (pH = 7.4): 4.7558575
• Log P: 4.7568417
• Molar Refractivity: 99.3077 cm^3
• Polarizability: 37.268776 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true