3-fluoro-7-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 605164
• Molecular Formular: C16H12F4N4O
• Molecular Mass: 352.2862928
• Monoisotopic Mass: 352.0947239
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2F)C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C16H12F4N4O/c1-9-5-7-24-11(8-9)22-12(14(24)17)15(25)23-13(16(18,19)20)10-4-2-3-6-21-10/h2-8,13H,1H3,(H,23,25)
• InChIKey: VUOARTGEBAIRKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-7-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: 3-fluoro-7-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: 3-fluoro-7-methyl-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)imidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.61
• LOG S: -2.7
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 81.8805 cm^3
• Polarizability: 29.427145 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.2590733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.504818
• LogD (pH = 7.4): 2.2059808
• Log P: 2.5199287