KHQ
概要
表記: | 1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one |
組成式: | C28 H31 F3 N8 O |
電荷: | 0 |
化学式量: | 552.594 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 | 1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one |
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/C28H31F3N8O/c1-18(37-8-10-38(11-9-37)26(40)14-28(29,30)31)20-6-7-32-25(13-20)36-27-34-23-5-4-21(12-24(23)35-27)22-15-33-39(17-22)16-19-2-3-19/h4-7,12-13,15,17-19H,2-3,8-11,14,16H2,1H3,(H2,32,34,35,36)/t18-/m1/s1 |
InChIKey | InChI | 1.03 | WEFRCKPVMWDRAK-GOSISDBHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c2ccnc(Nc3[nH]c4ccc(cc4n3)c5cnn(CC6CC6)c5)c2 |
SMILES | CACTVS | 3.385 | C[CH](N1CCN(CC1)C(=O)CC(F)(F)F)c2ccnc(Nc3[nH]c4ccc(cc4n3)c5cnn(CC6CC6)c5)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](c1ccnc(c1)Nc2[nH]c3ccc(cc3n2)c4cnn(c4)CC5CC5)N6CCN(CC6)C(=O)CC(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1ccnc(c1)Nc2[nH]c3ccc(cc3n2)c4cnn(c4)CC5CC5)N6CCN(CC6)C(=O)CC(F)(F)F |