1XZ
Summary
| Name: | 3-(2~{H}-indazol-3-yl)-~{N}-[[1-[(1~{R},2~{R})-2-methoxycyclohexyl]-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide |
| Formula: | C27 H31 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 501.58 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-(2~{H}-indazol-3-yl)-~{N}-[[1-[(1~{R},2~{R})-2-methoxycyclohexyl]-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H31N7O3/c1-3-25(35)29-19-13-17(26-21-8-4-5-9-22(21)31-32-26)12-18(14-19)27(36)28-15-20-16-34(33-30-20)23-10-6-7-11-24(23)37-2/h4-5,8-9,12-14,16,23-24H,3,6-7,10-11,15H2,1-2H3,(H,28,36)(H,29,35)(H,31,32)/t23-,24-/m1/s1 |
| InChIKey | InChI | 1.03 | SQKSGNQRUQLTDE-DNQXCXABSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1cc(cc(c1)c2[nH]nc3ccccc23)C(=O)NCc4cn(nn4)[C@@H]5CCCC[C@H]5OC |
| SMILES | CACTVS | 3.385 | CCC(=O)Nc1cc(cc(c1)c2[nH]nc3ccccc23)C(=O)NCc4cn(nn4)[CH]5CCCC[CH]5OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1cc(cc(c1)C(=O)NCc2cn(nn2)[C@@H]3CCCC[C@H]3OC)c4c5ccccc5n[nH]4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1cc(cc(c1)C(=O)NCc2cn(nn2)C3CCCCC3OC)c4c5ccccc5n[nH]4 |
