2-amino-4-(2,5-difluorophenyl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase ID: 553098
• Molecular Formular: C16H10F2N4
• Molecular Mass: 296.2742064
• Monoisotopic Mass: 296.08735278
• SMILES: c1(c(c(nc(c1)c1c[nH]cc1)N)C#N)c1c(ccc(c1)F)F
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(F)ccc1F)c1cc[nH]c1
• InChI: InChI=1S/C16H10F2N4/c17-10-1-2-14(18)12(5-10)11-6-15(9-3-4-21-8-9)22-16(20)13(11)7-19/h1-6,8,21H,(H2,20,22)
• InChIKey: QBRMYUMFZXRYJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2,5-difluorophenyl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2,5-difluorophenyl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2,5-difluorophenyl)-6-(1H-pyrrol-3-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.166159
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4226456
• LogD (pH = 7.4): 3.4227884
• Log P: 3.4227903
• Molar Refractivity: 79.7286 cm^3
• Polarizability: 31.313684 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.75
• LOG S: -4.83
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 2