0BK
概要
| 表記: | N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide |
| 組成式: | C20 H23 F2 N5 O4 S |
| 電荷: | 0 |
| 化学式量: | 467.49 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 | N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[(2~{S},5~{R})-6-azanyl-2-(fluoranylmethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluoranyl-phenyl]-6-methoxy-pyrimidine-4-carboxamide |
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 | FCC1(CCC(C)(C(N)=N1)S(C)(=O)=O)c1cc(NC(=O)c2cc(OC)ncn2)ccc1F |
| InChI | InChI | 1.03 | InChI=1S/C20H23F2N5O4S/c1-19(32(3,29)30)6-7-20(10-21,27-18(19)23)13-8-12(4-5-14(13)22)26-17(28)15-9-16(31-2)25-11-24-15/h4-5,8-9,11H,6-7,10H2,1-3H3,(H2,23,27)(H,26,28)/t19-,20-/m1/s1 |
| InChIKey | InChI | 1.03 | XXQXCRMADCRFEB-WOJBJXKFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(ncn1)C(=O)Nc2ccc(F)c(c2)[C@]3(CF)CC[C@](C)(C(=N3)N)[S](C)(=O)=O |
| SMILES | CACTVS | 3.385 | COc1cc(ncn1)C(=O)Nc2ccc(F)c(c2)[C]3(CF)CC[C](C)(C(=N3)N)[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]1(CC[C@@](N=C1N)(CF)c2cc(ccc2F)NC(=O)c3cc(ncn3)OC)S(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCC(N=C1N)(CF)c2cc(ccc2F)NC(=O)c3cc(ncn3)OC)S(=O)(=O)C |
