EK6
Summary
| Name: | ethyl N-{2-chloro-4-[5-(5-{[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl}-1H-pyrrol-3-yl)-1H-pyrazol-4-yl]benzyl}glycinate |
| Formula: | C27 H26 Cl2 F N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 574.431 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ethyl N-{2-chloro-4-[5-(5-{[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl}-1H-pyrrol-3-yl)-1H-pyrazol-4-yl]benzyl}glycinate |
| OpenEye OEToolkits | 1.7.6 | ethyl 2-[[2-chloranyl-4-[5-[5-[[(1S)-1-(3-chloranyl-4-fluoranyl-phenyl)-2-oxidanyl-ethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]phenyl]methylamino]ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(cc1Cl)C(NC(=O)c4cc(c3c(c2cc(Cl)c(cc2)CNCC(=O)OCC)cnn3)cn4)CO |
| InChI | InChI | 1.03 | InChI=1S/C27H26Cl2FN5O4/c1-2-39-25(37)13-31-10-17-4-3-15(7-20(17)28)19-12-33-35-26(19)18-9-23(32-11-18)27(38)34-24(14-36)16-5-6-22(30)21(29)8-16/h3-9,11-12,24,31-32,36H,2,10,13-14H2,1H3,(H,33,35)(H,34,38)/t24-/m1/s1 |
| InChIKey | InChI | 1.03 | VVRLXUNPTACSJC-XMMPIXPASA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCOC(=O)CNCc1ccc(cc1Cl)c2cn[nH]c2c3c[nH]c(c3)C(=O)N[C@H](CO)c4ccc(F)c(Cl)c4 |
| SMILES | CACTVS | 3.370 | CCOC(=O)CNCc1ccc(cc1Cl)c2cn[nH]c2c3c[nH]c(c3)C(=O)N[CH](CO)c4ccc(F)c(Cl)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCOC(=O)CNCc1ccc(cc1Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)N[C@H](CO)c4ccc(c(c4)Cl)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCOC(=O)CNCc1ccc(cc1Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4ccc(c(c4)Cl)F |
