QIE
Summary
| Name: | N-(6-bromopyridin-2-yl)-1-[(3-cyanophenyl)acetyl]-L-prolinamide |
| Formula: | C19 H17 Br N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 413.268 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(6-bromopyridin-2-yl)-1-[(3-cyanophenyl)acetyl]-L-prolinamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-(6-bromanylpyridin-2-yl)-1-[2-(3-cyanophenyl)ethanoyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1cccc(Br)n1)C1CCCN1C(=O)Cc1cccc(C#N)c1 |
| InChI | InChI | 1.03 | InChI=1S/C19H17BrN4O2/c20-16-7-2-8-17(22-16)23-19(26)15-6-3-9-24(15)18(25)11-13-4-1-5-14(10-13)12-21/h1-2,4-5,7-8,10,15H,3,6,9,11H2,(H,22,23,26)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | GFCSVBQGHZQNKJ-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Brc1cccc(NC(=O)[C@@H]2CCCN2C(=O)Cc3cccc(c3)C#N)n1 |
| SMILES | CACTVS | 3.385 | Brc1cccc(NC(=O)[CH]2CCCN2C(=O)Cc3cccc(c3)C#N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C#N)CC(=O)N2CCC[C@H]2C(=O)Nc3cccc(n3)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C#N)CC(=O)N2CCCC2C(=O)Nc3cccc(n3)Br |
