DJW
Summary
| Name: | 1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one |
| Formula: | C27 H27 F3 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 556.536 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H27F3N6O4/c1-40-21-7-6-19-23(32-21)26(25(39)36(19)15-22(37)35-10-2-3-20(35)27(28,29)30)8-11-34(12-9-26)24(38)16-4-5-18-17(13-16)14-31-33-18/h4-7,13-14,20H,2-3,8-12,15H2,1H3,(H,31,33)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | ZILKCBIBRQZYMB-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2N(CC(=O)N3CCC[C@H]3C(F)(F)F)C(=O)C4(CCN(CC4)C(=O)c5ccc6[nH]ncc6c5)c2n1 |
| SMILES | CACTVS | 3.385 | COc1ccc2N(CC(=O)N3CCC[CH]3C(F)(F)F)C(=O)C4(CCN(CC4)C(=O)c5ccc6[nH]ncc6c5)c2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1ccc2c(n1)C3(CCN(CC3)C(=O)c4ccc5c(c4)cn[nH]5)C(=O)N2CC(=O)N6CCC[C@H]6C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1ccc2c(n1)C3(CCN(CC3)C(=O)c4ccc5c(c4)cn[nH]5)C(=O)N2CC(=O)N6CCCC6C(F)(F)F |
