8CX
概要
| 表記: | 6-{[(3R,4R)-4-(2-{[(2R)-2-fluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| 組成式: | C21 H28 F2 N4 O |
| 電荷: | 0 |
| 化学式量: | 390.47 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 | 6-{[(3R,4R)-4-(2-{[(2R)-2-fluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| OpenEye OEToolkits | 1.7.0 | 6-[[(3R,4R)-4-[2-[[(2R)-2-fluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine |
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 | Fc1cccc(c1)C(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNC[C@H](F)c3cccc(F)c3)c1 |
| SMILES | CACTVS | 3.370 | Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNC[CH](F)c3cccc(F)c3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNC[C@@H](c3cccc(c3)F)F |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3cccc(c3)F)F |
| InChI | InChI | 1.03 | InChI=1S/C21H28F2N4O/c1-14-7-18(27-21(24)8-14)10-16-11-26-13-20(16)28-6-5-25-12-19(23)15-3-2-4-17(22)9-15/h2-4,7-9,16,19-20,25-26H,5-6,10-13H2,1H3,(H2,24,27)/t16-,19+,20+/m1/s1 |
| InChIKey | InChI | 1.03 | NOLWAWWUERSXHH-UXPWSPDFSA-N |
