JMF
Summary
| Name: | (3S)-1-(iminomethyl)-N-[1-[4-(pent-4-ynylcarbamoyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide |
| Synonyms: | (3S)-1-cyano-N-[1-[4-(pent-4-ynylcarbamoyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide, reacted form of |
| Formula: | C21 H24 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 392.454 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-1-(iminomethyl)-~{N}-[1-[4-(pent-4-ynylcarbamoyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H24N6O2/c1-2-3-4-10-23-20(28)16-5-7-18(8-6-16)27-13-19(24-15-27)25-21(29)17-9-11-26(12-17)14-22/h1,5-8,13-15,17,22H,3-4,9-12H2,(H,23,28)(H,25,29)/b22-14+/t17-/m0/s1 |
| InChIKey | InChI | 1.06 | KKFJHFIPJQGQCG-NIZGNDASSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N=CN1CC[C@@H](C1)C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)NCCCC#C |
| SMILES | CACTVS | 3.385 | N=CN1CC[CH](C1)C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)NCCCC#C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C/N1CC[C@@H](C1)C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)NCCCC#C |
| SMILES | OpenEye OEToolkits | 2.0.7 | C#CCCCNC(=O)c1ccc(cc1)n2cc(nc2)NC(=O)C3CCN(C3)C=N |
