5RB
Summary
| Name: | 5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]-1-[3-[3-[(2~{R})-2-propylpiperidin-1-yl]carbonylphenyl]phenyl]pyrazole-4-carboxylic acid |
| Formula: | C31 H34 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 538.64 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]-1-[3-[3-[(2~{R})-2-propylpiperidin-1-yl]carbonylphenyl]phenyl]pyrazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C31H34N6O3/c1-3-8-23-12-4-5-14-36(23)30(38)22-11-6-9-20(15-22)21-10-7-13-24(16-21)37-29(27(18-32-37)31(39)40)26-17-25(26)28-19-35(2)34-33-28/h6-7,9-11,13,15-16,18-19,23,25-26H,3-5,8,12,14,17H2,1-2H3,(H,39,40)/t23-,25-,26-/m1/s1 |
| InChIKey | InChI | 1.03 | ZESJVQYWCZXRPG-LGPLSSKUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@@H]1CCCCN1C(=O)c2cccc(c2)c3cccc(c3)n4ncc(C(O)=O)c4[C@@H]5C[C@H]5c6cn(C)nn6 |
| SMILES | CACTVS | 3.385 | CCC[CH]1CCCCN1C(=O)c2cccc(c2)c3cccc(c3)n4ncc(C(O)=O)c4[CH]5C[CH]5c6cn(C)nn6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC[C@@H]1CCCCN1C(=O)c2cccc(c2)c3cccc(c3)n4c(c(cn4)C(=O)O)[C@@H]5C[C@H]5c6cn(nn6)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC1CCCCN1C(=O)c2cccc(c2)c3cccc(c3)n4c(c(cn4)C(=O)O)C5CC5c6cn(nn6)C |
