X2E
概要
表記: | 6-{[(3R,4R)-4-(2-{[(2R)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
組成式: | C22 H31 F N4 O |
電荷: | 0 |
化学式量: | 386.506 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)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
OpenEye OEToolkits | 1.7.2 | 6-[[(3R,4R)-4-[2-[[(2R)-1-(3-fluorophenyl)propan-2-yl]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)CC(NCCOC2C(CNC2)Cc3nc(N)cc(c3)C)C |
SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](Cc1cccc(F)c1)NCCO[C@H]2CNC[C@H]2Cc3cc(C)cc(N)n3 |
SMILES | CACTVS | 3.370 | C[CH](Cc1cccc(F)c1)NCCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCN[C@H](C)Cc3cccc(c3)F |
SMILES | OpenEye OEToolkits | 1.7.2 | Cc1cc(nc(c1)N)CC2CNCC2OCCNC(C)Cc3cccc(c3)F |
InChI | InChI | 1.03 | InChI=1S/C22H31FN4O/c1-15-8-20(27-22(24)9-15)12-18-13-25-14-21(18)28-7-6-26-16(2)10-17-4-3-5-19(23)11-17/h3-5,8-9,11,16,18,21,25-26H,6-7,10,12-14H2,1-2H3,(H2,24,27)/t16-,18-,21+/m1/s1 |
InChIKey | InChI | 1.03 | AUSIEXNWJKDTQY-BLIXFSHQSA-N |