OSX
Summary
| Name: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole |
| Formula: | C24 H20 Cl F N8 O S |
| Formal charge: | 0 |
| Formula weight: | 522.985 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5M)-5-[(6M)-3-chloro-2-fluoro-6-(1H-tetrazol-1-yl)phenyl]-2-{(1R)-2-cyclopropyl-1-[(4P)-4-(4-methyl-1,3-thiazol-5-yl)-1H-pyrazol-1-yl]ethyl}-1-oxo-1lambda~5~-pyridine |
| OpenEye OEToolkits | 2.0.7 | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanidyl-pyridin-1-ium-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc1ncsc1c1cnn(c1)C(CC1CC1)c1ccc(c[n+]1[O-])c1c(F)c(Cl)ccc1n1cnnn1 |
| InChI | InChI | 1.03 | InChI=1S/C24H20ClFN8OS/c1-14-24(36-13-27-14)17-9-29-32(10-17)21(8-15-2-3-15)19-6-4-16(11-34(19)35)22-20(33-12-28-30-31-33)7-5-18(25)23(22)26/h4-7,9-13,15,21H,2-3,8H2,1H3/t21-/m1/s1 |
| InChIKey | InChI | 1.03 | LVFYRSDTZFJORD-OAQYLSRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncsc1c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6 |
| SMILES | CACTVS | 3.385 | Cc1ncsc1c2cnn(c2)[CH](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2cnn(c2)C(CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6 |
