Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看![2,2,2-Trifluoro-N-[(3-{[4-(2-{3-[(2-thienylacetyl)amino]phenyl}-pyrazolo[1,5-a]pyridin-3-yl)-2-pyrimidinyl]amino}phenyl)methyl]acetamide 分子结构式](/api/mol/57737203/svg/360x280.svg)
HCID57737203
2,2,2-Trifluoro-N-[(3-{[4-(2-{3-[(2-thienylacetyl)amino]phenyl}-pyrazolo[1,5-a]pyridin-3-yl)-2-pyrimidinyl]amino}phenyl)methyl]acetamide
2,2,2-trifluoro-N-[[3-[[4-[2-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]methyl]acetamide
C32H24F3N7O2S627.6 g/mol
IDENTITY
结构与身份
- 标准SMILES
- O=C(Cc1cccs1)Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3cccc(CNC(=O)C(F)(F)F)c3)n2)c1
- InChIKey
- PFBYNSJICNWTJT-UHFFFAOYSA-N
- 分子式
- C32H24F3N7O2S
- 平均分子量
- 627.6 g/mol
- 单同位素质量
- 627.16642869
COMPUTED
结构计算性质
- XLogP
- 5.3
- 极性表面积
- 142 Ų
- 氢键供体
- 3
- 氢键受体
- 10
- 可旋转键
- 9
- 重原子
- 45
- 形式电荷
- 0
- 复杂度
- 1,010
ALIASES
名称与别名
2,2,2-Trifluoro-N-[(3-{[4-(2-{3-[(2-thienylacetyl)amino]phenyl}-pyrazolo[1,5-a]pyridin-3-yl)-2-pyrimidinyl]amino}phenyl)methyl]acetamideSCHEMBL3535687
REACTIONS
