uspto-grants-2016_09 · 10.6084/m9.figshare.5104873.v1 · US09440982B2
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HCID117727791
(4-Fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)((2S,3R)-3-methyl-2-(((5-(trifluoromethyl)pyrimidin-2-yl)amino)methyl)piperidin-1-yl)methanone
[4-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
C21H21F4N7O463.4 g/mol
IDENTITY
结构与身份
- 标准SMILES
- C[C@@H]1CCCN(C(=O)c2ccc(F)cc2-n2nccn2)[C@@H]1CNc1ncc(C(F)(F)F)cn1
- InChIKey
- AUWCKIUJWSEYIL-FZKQIMNGSA-N
- 分子式
- C21H21F4N7O
- 平均分子量
- 463.4 g/mol
- 单同位素质量
- 463.17437097
COMPUTED
结构计算性质
- XLogP
- 4
- 极性表面积
- 88.8 Ų
- 氢键供体
- 1
- 氢键受体
- 10
- 可旋转键
- 5
- 重原子
- 33
- 形式电荷
- 0
- 复杂度
- 655
ALIASES
名称与别名
(4-Fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)((2S,3R)-3-methyl-2-(((5-(trifluoromethyl)pyrimidin-2-yl)amino)methyl)piperidin-1-yl)methanoneCHEMBL5801957SCHEMBL16277460
REACTIONS
参与反应