EGJ
Summary
| Name: | (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid |
| Formula: | C27 H26 Cl F N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 525.037 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | (2~{S},4~{R})-1-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-2-methyl-4-[[3-(1,3-thiazol-2-ylamino)isoquinolin-1-yl]methyl]piperidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c5ccc(CN1CCC(C(O)=O)(CC1C)Cc2c4ccccc4cc(n2)Nc3sccn3)c(c5Cl)F |
| InChI | InChI | 1.03 | InChI=1S/C27H26ClFN4O2S/c1-17-14-27(25(34)35,9-11-33(17)16-19-6-4-8-21(28)24(19)29)15-22-20-7-3-2-5-18(20)13-23(31-22)32-26-30-10-12-36-26/h2-8,10,12-13,17H,9,11,14-16H2,1H3,(H,34,35)(H,30,31,32)/t17-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | GKVNGMCPNCGMBE-CBZJRKILSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[C@](CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4sccn4)cc5ccccc35)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]1C[C](CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4sccn4)cc5ccccc35)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]1C[C@](CCN1Cc2cccc(c2F)Cl)(Cc3c4ccccc4cc(n3)Nc5nccs5)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1CC(CCN1Cc2cccc(c2F)Cl)(Cc3c4ccccc4cc(n3)Nc5nccs5)C(=O)O |
