JZS
概要
| 表記: | N-[(1R)-2-amino-1-methyl-2-oxoethyl]-3-(6-methyl-4-{[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino}-1H-indazol-1-yl)benzamide |
| 組成式: | C22 H21 F6 N5 O3 |
| 電荷: | 0 |
| 化学式量: | 517.424 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 1.6.1 | N-[(2R)-1-azanyl-1-oxo-propan-2-yl]-3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]indazol-1-yl]benzamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES_CANONICAL | CACTVS | 3.352 | C[C@@H](NC(=O)c1cccc(c1)n2ncc3c(NCC(O)(C(F)(F)F)C(F)(F)F)cc(C)cc23)C(N)=O |
| SMILES | CACTVS | 3.352 | C[CH](NC(=O)c1cccc(c1)n2ncc3c(NCC(O)(C(F)(F)F)C(F)(F)F)cc(C)cc23)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1cc(c2cnn(c2c1)c3cccc(c3)C(=O)N[C@H](C)C(=O)N)NCC(C(F)(F)F)(C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cc(c2cnn(c2c1)c3cccc(c3)C(=O)NC(C)C(=O)N)NCC(C(F)(F)F)(C(F)(F)F)O |
| InChI | InChI | 1.03 | InChI=1S/C22H21F6N5O3/c1-11-6-16(30-10-20(36,21(23,24)25)22(26,27)28)15-9-31-33(17(15)7-11)14-5-3-4-13(8-14)19(35)32-12(2)18(29)34/h3-9,12,30,36H,10H2,1-2H3,(H2,29,34)(H,32,35)/t12-/m1/s1 |
| InChIKey | InChI | 1.03 | SDBGIXABAWIVLY-GFCCVEGCSA-N |
