LZH
Summary
| Name: | 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3R,5S)-1-{[2-FLUORO-4-(2-OXO-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-5-HYDROXYMETHYL-PYRROLIDIN-3-YL)-AMIDE |
| Formula: | C23 H22 Cl F N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 504.962 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-chloro-N-[(3R,5S)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-5-(hydroxymethyl)pyrrolidin-3-yl]thiophene-2-carboxamide |
| OpenEye OEToolkits | 1.5.0 | 5-chloro-N-[(1R,3R,5S)-1-[2-[[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]amino]-2-oxo-ethyl]-5-(hydroxymethyl)pyrrolidin-3-yl]thiophene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC3CC(N(CC(=O)Nc2ccc(N1C=CC=CC1=O)cc2F)C3)CO)c4sc(Cl)cc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@@H]1C[C@H](CN1CC(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)NC(=O)c4sc(Cl)cc4 |
| SMILES | CACTVS | 3.341 | OC[CH]1C[CH](CN1CC(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)NC(=O)c4sc(Cl)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)C[N@]3C[C@@H](C[C@H]3CO)NC(=O)c4ccc(s4)Cl |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)CN3CC(CC3CO)NC(=O)c4ccc(s4)Cl |
| InChI | InChI | 1.03 | InChI=1S/C23H22ClFN4O4S/c24-20-7-6-19(34-20)23(33)26-14-9-16(13-30)28(11-14)12-21(31)27-18-5-4-15(10-17(18)25)29-8-2-1-3-22(29)32/h1-8,10,14,16,30H,9,11-13H2,(H,26,33)(H,27,31)/t14-,16+/m1/s1 |
| InChIKey | InChI | 1.03 | FMLMGXAAZAZCMG-ZBFHGGJFSA-N |
