8UU
概要
表記: | 3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid |
組成式: | C26 H30 F3 N5 O3 |
電荷: | 0 |
化学式量: | 517.543 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 | 2.0.6 | 3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid |
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/C26H30F3N5O3/c1-14(2)25(20(13-30)23(31)37-24-22(25)15(3)32-33-24)17-10-18(26(27,28)29)12-19(11-17)34-8-6-16(7-9-34)4-5-21(35)36/h10-12,14,16H,4-9,31H2,1-3H3,(H,32,33)(H,35,36)/t25-/m0/s1 |
InChIKey | InChI | 1.03 | FJQQQYACRNHDIU-VWLOTQADSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)N3CCC(CC3)CCC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N |
SMILES | CACTVS | 3.385 | CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)N3CCC(CC3)CCC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)N4CCC(CC4)CCC(=O)O)C(F)(F)F)C(C)C)C#N)N |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)N4CCC(CC4)CCC(=O)O)C(F)(F)F)C(C)C)C#N)N |