AFM
概要
| 表記: | 2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(1H-pyrazol-3-yl)methyl]benzamide |
| 組成式: | C24 H25 F N6 O2 |
| 電荷: | 0 |
| 化学式量: | 448.493 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(1H-pyrazol-3-yl)methyl]benzamide |
| OpenEye OEToolkits | 2.0.6 | 2-fluoranyl-5-[(3~{S},4~{R})-3-(1~{H}-indazol-5-yloxymethyl)piperidin-4-yl]-~{N}-(1~{H}-pyrazol-3-ylmethyl)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 | ACDLabs | 12.01 | c4(OCC1C(CCNC1)c2ccc(c(c2)C(NCc3nncc3)=O)F)cc5c(cc4)nnc5 |
| InChI | InChI | 1.03 | InChI=1S/C24H25FN6O2/c25-22-3-1-15(10-21(22)24(32)27-13-18-5-8-28-30-18)20-6-7-26-11-17(20)14-33-19-2-4-23-16(9-19)12-29-31-23/h1-5,8-10,12,17,20,26H,6-7,11,13-14H2,(H,27,32)(H,28,30)(H,29,31)/t17-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | WQIAYJIICYWVKJ-PXNSSMCTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc(cc1C(=O)NCc2cc[nH]n2)[C@@H]3CCNC[C@H]3COc4ccc5[nH]ncc5c4 |
| SMILES | CACTVS | 3.385 | Fc1ccc(cc1C(=O)NCc2cc[nH]n2)[CH]3CCNC[CH]3COc4ccc5[nH]ncc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)cn[nH]4)C(=O)NCc5cc[nH]n5)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1C2CCNCC2COc3ccc4c(c3)cn[nH]4)C(=O)NCc5cc[nH]n5)F |
