QHH
Summary
| Name: | 1-[3-[(1~{R},3~{S})-3-[(2~{S})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid |
| Formula: | C28 H37 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 463.612 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[3-[(1~{R},3~{S})-3-[(2~{S})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H37N3O3/c1-2-3-10-23-12-6-15-30(23)27(32)22-9-4-7-20(16-22)21-8-5-11-24(17-21)31-26(19-13-14-19)25(18-29-31)28(33)34/h5,8,11,17-20,22-23H,2-4,6-7,9-10,12-16H2,1H3,(H,33,34)/t20-,22+,23+/m1/s1 |
| InChIKey | InChI | 1.03 | UHBPMQISVQNVGD-PUHATCMVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@H]1CCCN1C(=O)[C@H]2CCC[C@H](C2)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5 |
| SMILES | CACTVS | 3.385 | CCCC[CH]1CCCN1C(=O)[CH]2CCC[CH](C2)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC[C@H]1CCCN1C(=O)[C@H]2CCC[C@H](C2)c3cccc(c3)n4c(c(cn4)C(=O)O)C5CC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCC1CCCN1C(=O)C2CCCC(C2)c3cccc(c3)n4c(c(cn4)C(=O)O)C5CC5 |
