2-amino-4-(2-fluoro-5-methoxyphenyl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 364256
• Molecular Formular: C17H13FN4O
• Molecular Mass: 308.3097232
• Monoisotopic Mass: 308.10733928
• SMILES: c1(c(c(nc(c1)c1[nH]ccc1)N)C#N)c1c(ccc(c1)OC)F
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(OC)ccc1F)c1ccc[nH]1
• InChI: InChI=1S/C17H13FN4O/c1-23-10-4-5-14(18)12(7-10)11-8-16(15-3-2-6-21-15)22-17(20)13(11)9-19/h2-8,21H,1H3,(H2,20,22)
• InChIKey: MMCIMWGJSVQOCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0422618
• LogD (pH = 7.4): 3.042416
• Log P: 3.042418
• Molar Refractivity: 85.8529 cm^3
• Polarizability: 34.182472 Å^3
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.65
• LOG S: -4.83
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 3