SKV
概要
表記: | 2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)benzamide |
組成式: | C28 H28 F4 N6 O4 |
電荷: | 0 |
化学式量: | 588.553 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 | 2.0.7 | 2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)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 |
InChI | InChI | 1.03 | InChI=1S/C28H28F4N6O4/c1-15(2)22(34-23(39)19-13-17(28(30,31)32)4-6-20(19)29)24(40)37-10-8-27(9-11-37)25(41)36(3)26(42)38(27)18-5-7-21-16(12-18)14-33-35-21/h4-7,12-15,22H,8-11H2,1-3H3,(H,33,35)(H,34,39)/t22-/m1/s1 |
InChIKey | InChI | 1.03 | CDSKRHGFXHZEQL-JOCHJYFZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H](NC(=O)c1cc(ccc1F)C(F)(F)F)C(=O)N2CCC3(CC2)N(C(=O)N(C)C3=O)c4ccc5n[nH]cc5c4 |
SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)c1cc(ccc1F)C(F)(F)F)C(=O)N2CCC3(CC2)N(C(=O)N(C)C3=O)c4ccc5n[nH]cc5c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@H](C(=O)N1CCC2(CC1)C(=O)N(C(=O)N2c3ccc4c(c3)c[nH]n4)C)NC(=O)c5cc(ccc5F)C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(=O)N1CCC2(CC1)C(=O)N(C(=O)N2c3ccc4c(c3)c[nH]n4)C)NC(=O)c5cc(ccc5F)C(F)(F)F |