Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看![2,2,2-Trifluoro-N-(5-{[4-(2-{3-[(2-thienylacetyl)amino]phenyl}pyrazolo-[1,5-a]pyridin-3-yl)-2-pyrimidinyl]amino}-2,3-dihydro-1H-inden-2-yl)acetamide 分子结构式](/api/mol/57737177/svg/360x280.svg)
HCID57737177
2,2,2-Trifluoro-N-(5-{[4-(2-{3-[(2-thienylacetyl)amino]phenyl}pyrazolo-[1,5-a]pyridin-3-yl)-2-pyrimidinyl]amino}-2,3-dihydro-1H-inden-2-yl)acetamide
2,2,2-trifluoro-N-[5-[[4-[2-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl]acetamide
C34H26F3N7O2S653.7 g/mol
IDENTITY
结构与身份
- 标准SMILES
- O=C(Cc1cccs1)Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc4c(c3)CC(NC(=O)C(F)(F)F)C4)n2)c1
- InChIKey
- SJPHGLHGDROWCK-UHFFFAOYSA-N
- 分子式
- C34H26F3N7O2S
- 平均分子量
- 653.7 g/mol
- 单同位素质量
- 653.18207876
COMPUTED
结构计算性质
- XLogP
- 5.8
- 极性表面积
- 142 Ų
- 氢键供体
- 3
- 氢键受体
- 10
- 可旋转键
- 8
- 重原子
- 47
- 形式电荷
- 0
- 复杂度
- 1,100
ALIASES
名称与别名
2,2,2-Trifluoro-N-(5-{[4-(2-{3-[(2-thienylacetyl)amino]phenyl}pyrazolo-[1,5-a]pyridin-3-yl)-2-pyrimidinyl]amino}-2,3-dihydro-1H-inden-2-yl)acetamideSCHEMBL35388672,2,2-Trifluoro-N-(5-{[4-(2-{3-[(2-thienylacetyl)amino]phenyl}pyrazolo[1,5-a]pyridin-3-yl)-2-pyrimidinyl]amino}-2,3-dihydro-1H-inden-2-yl)acetamide
REACTIONS
