O37
Summary
| Name: | N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide |
| Formula: | C29 H31 F N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 486.58 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(4~{S},5~{S})-1-[(1~{S})-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxidanylidene-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]-3-methyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(C(c1cc(C)ccc1)=O)C2C(=O)N(CC)c4c(C2c3ccc(cc3)F)c(C)nn4C5CC=CCC5 |
| InChI | InChI | 1.03 | InChI=1S/C29H31FN4O2/c1-4-33-28-24(19(3)32-34(28)23-11-6-5-7-12-23)25(20-13-15-22(30)16-14-20)26(29(33)36)31-27(35)21-10-8-9-18(2)17-21/h5-6,8-10,13-17,23,25-26H,4,7,11-12H2,1-3H3,(H,31,35)/t23-,25+,26+/m1/s1 |
| InChIKey | InChI | 1.03 | DRGYLPYZJGVISN-AFESJLNVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c3ccc(F)cc3)c4c(C)nn([C@H]5CCC=CC5)c14 |
| SMILES | CACTVS | 3.385 | CCN1C(=O)[CH](NC(=O)c2cccc(C)c2)[CH](c3ccc(F)cc3)c4c(C)nn([CH]5CCC=CC5)c14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN1c2c(c(nn2[C@H]3CCC=CC3)C)[C@@H]([C@@H](C1=O)NC(=O)c4cccc(c4)C)c5ccc(cc5)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN1c2c(c(nn2C3CCC=CC3)C)C(C(C1=O)NC(=O)c4cccc(c4)C)c5ccc(cc5)F |
