2-amino-4-[3-(difluoromethoxy)phenyl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 851689
• Molecular Formular: C17H12F2N4O
• Molecular Mass: 326.3001864
• Monoisotopic Mass: 326.09791746
• SMILES: c1(c(cc(nc1N)c1[nH]ccc1)c1cc(OC(F)F)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)OC(F)F)c1[nH]ccc1
• InChI: InChI=1S/C17H12F2N4O/c18-17(19)24-11-4-1-3-10(7-11)12-8-15(14-5-2-6-22-14)23-16(21)13(12)9-20/h1-8,17,22H,(H2,21,23)
• InChIKey: FIZRPNQMKKWXOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[3-(difluoromethoxy)phenyl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[3-(difluoromethoxy)phenyl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-[3-(difluoromethoxy)phenyl]-6-(1H-pyrrol-2-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.425464
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.825816
• LogD (pH = 7.4): 3.826466
• Log P: 3.8264744
• Molar Refractivity: 85.6454 cm^3
• Polarizability: 33.88875 Å^3
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.25
• LOG S: -4.62
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 4