N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 4550
• 分子式: C25H16F2N4O3
• 平均质量: 458.4163464
• 单一同位素质量: 458.11904683
• SMILES: c1(cc(ccc1Oc1c2cc[nH]c2ncc1)NC(=O)c1c(=O)n(ccc1)c1ccc(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1)n1cccc(c1=O)C(=O)Nc1ccc(c(c1)F)Oc1ccnc2c1cc[nH]2
• InChI: InChI=1S/C25H16F2N4O3/c26-15-3-6-17(7-4-15)31-13-1-2-19(25(31)33)24(32)30-16-5-8-22(20(27)14-16)34-21-10-12-29-23-18(21)9-11-28-23/h1-14H,(H,28,29)(H,30,32)
• InChIKey: OBSFXHDOLBYWRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

登记号

• PubChem SID: 160967982; 99443367
• PubChem CID: 21081761

理论计算性质

JChem

• Acid pKa: 13.096559
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8422377
• LogD (pH = 7.4): 3.952633
• Log P: 3.9542842
• 摩尔折射率: 122.627 cm^3
• 极化性: 45.483498 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.31
• LOG S: -5.42
• 溶解度: 1.73e-03 g/l

详细说明

DrugBank - DB06896

Drug information: experimental