A1EQJ
Summary
| Name: | 2-cyano-N-[(3R)-1-[(3S)-3-ethyl-7-(ethylamino)-5-fluoranyl-2-oxidanylidene-1H-indol-3-yl]piperidin-3-yl]-2-azaspiro[3.3]heptane-6-carboxamide |
| Formula: | C25 H33 F N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 468.567 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-cyano-~{N}-[(3~{R})-1-[(3~{S})-3-ethyl-7-(ethylamino)-5-fluoranyl-2-oxidanylidene-1~{H}-indol-3-yl]piperidin-3-yl]-2-azaspiro[3.3]heptane-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H33FN6O2/c1-3-25(19-8-17(26)9-20(28-4-2)21(19)30-23(25)34)32-7-5-6-18(12-32)29-22(33)16-10-24(11-16)13-31(14-24)15-27/h8-9,16,18,28H,3-7,10-14H2,1-2H3,(H,29,33)(H,30,34)/t18-,25+/m1/s1 |
| InChIKey | InChI | 1.06 | SXYDOCWKRRIRAC-CJAUYULYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNc1cc(F)cc2c1NC(=O)[C@@]2(CC)N3CCC[C@H](C3)NC(=O)C4CC5(C4)CN(C5)C#N |
| SMILES | CACTVS | 3.385 | CCNc1cc(F)cc2c1NC(=O)[C]2(CC)N3CCC[CH](C3)NC(=O)C4CC5(C4)CN(C5)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@]1(c2cc(cc(c2NC1=O)NCC)F)N3CCC[C@H](C3)NC(=O)C4CC5(C4)CN(C5)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1(c2cc(cc(c2NC1=O)NCC)F)N3CCCC(C3)NC(=O)C4CC5(C4)CN(C5)C#N |
