uspto-grants-2015_09 · 10.6084/m9.figshare.5104873.v1 · US09133224B2
查看![Ethyl hydrogen (4-{[4-({3-chloro-4-[1-(3-hydroxypropyl)-1H-pyrazol-4-yl]-2-(methylcarbamoyl)phenyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-3-methoxy benzyl)phosphonate 分子结构式](/api/mol/86697733/svg/360x280.svg)
HCID86697733
Ethyl hydrogen (4-{[4-({3-chloro-4-[1-(3-hydroxypropyl)-1H-pyrazol-4-yl]-2-(methylcarbamoyl)phenyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-3-methoxy benzyl)phosphonate
[4-[[4-[3-chloro-4-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid
C29H32ClF3N7O6P698 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CCOP(=O)(O)Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CCCO)c4)c(Cl)c3C(=O)NC)n2)c(OC)c1
- InChIKey
- HTBXDYQIIKDLEF-UHFFFAOYSA-N
- 分子式
- C29H32ClF3N7O6P
- 平均分子量
- 698 g/mol
- 单同位素质量
- 697.1792309
COMPUTED
结构计算性质
- XLogP
- 3.7
- 极性表面积
- 173 Ų
- 氢键供体
- 5
- 氢键受体
- 14
- 可旋转键
- 14
- 重原子
- 47
- 形式电荷
- 0
- 复杂度
- 1,060
ALIASES
名称与别名
Ethyl hydrogen (4-{[4-({3-chloro-4-[1-(3-hydroxypropyl)-1H-pyrazol-4-yl]-2-(methylcarbamoyl)phenyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-3-methoxy benzyl)phosphonate
REACTIONS
参与反应