A1JSJ
Summary
| Name: | 3-((7-(3-((S)-3-aminopyrrolidine-1-carbonyl)-4-methyl-6-(trifluoromethyl)pyridin-2-yl)thieno[3,2-b]pyridin-2-yl)methyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione |
| Formula: | C27 H26 F3 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 557.587 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[[7-[3-[(3~{S})-3-azanylpyrrolidin-1-yl]carbonyl-4-methyl-6-(trifluoromethyl)pyridin-2-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H26F3N5O3S/c1-12-8-17(27(28,29)30)33-21(18(12)23(36)34-7-5-13(31)10-34)15-4-6-32-16-9-14(39-22(15)16)11-35-24(37)19-20(25(35)38)26(19,2)3/h4,6,8-9,13,19-20H,5,7,10-11,31H2,1-3H3/t13-,19-,20+/m0/s1 |
| InChIKey | InChI | 1.06 | WGRZUBNKTDIWFS-QTJFZDIUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(nc(c2ccnc3cc(CN4C(=O)[C@H]5[C@@H](C4=O)C5(C)C)sc23)c1C(=O)N6CC[C@H](N)C6)C(F)(F)F |
| SMILES | CACTVS | 3.385 | Cc1cc(nc(c2ccnc3cc(CN4C(=O)[CH]5[CH](C4=O)C5(C)C)sc23)c1C(=O)N6CC[CH](N)C6)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(c1C(=O)N2CC[C@@H](C2)N)c3ccnc4c3sc(c4)CN5C(=O)C6C(C5=O)C6(C)C)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(c1C(=O)N2CCC(C2)N)c3ccnc4c3sc(c4)CN5C(=O)C6C(C5=O)C6(C)C)C(F)(F)F |
