A1CKS
Summary
| Name: | N-[(1R,5S,8R)-3-(5-{(6P)-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-[(propan-2-yl)amino]pyridin-3-yl}-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]acetamide |
| Formula: | C27 H29 N9 O S |
| Formal charge: | 0 |
| Formula weight: | 527.644 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[(1R,5S,8R)-3-(5-{(6P)-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-[(propan-2-yl)amino]pyridin-3-yl}-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]acetamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[(1~{R},5~{S})-3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridin-3-yl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)Nc1cc(ncc1c1nnc(s1)N1CC2CCC(C1)C2NC(C)=O)c1ccc2cc(C#N)cnn21 |
| InChI | InChI | 1.06 | InChI=1S/C27H29N9OS/c1-15(2)31-22-9-23(24-7-6-20-8-17(10-28)11-30-36(20)24)29-12-21(22)26-33-34-27(38-26)35-13-18-4-5-19(14-35)25(18)32-16(3)37/h6-9,11-12,15,18-19,25H,4-5,13-14H2,1-3H3,(H,29,31)(H,32,37)/t18-,19+,25- |
| InChIKey | InChI | 1.06 | CZMZTZDQSIPONY-HBNMSFMJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)Nc1cc(ncc1c2sc(nn2)N3C[C@H]4CC[C@@H](C3)[C@@H]4NC(C)=O)c5ccc6cc(cnn56)C#N |
| SMILES | CACTVS | 3.385 | CC(C)Nc1cc(ncc1c2sc(nn2)N3C[CH]4CC[CH](C3)[CH]4NC(C)=O)c5ccc6cc(cnn56)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)Nc1cc(ncc1c2nnc(s2)N3C[C@H]4CC[C@@H](C3)C4NC(=O)C)c5ccc6n5ncc(c6)C#N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)Nc1cc(ncc1c2nnc(s2)N3CC4CCC(C3)C4NC(=O)C)c5ccc6n5ncc(c6)C#N |
