YBA
~{N}-[(1~{S})-2-azanyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoranyl-4-(trifluoromethyl)phenyl]-1~{H}-pyrrole-2-carboxamide
| Created: | 2021-02-15 |
| Last modified: | 2021-11-17 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 45 |
| Chiral Atom Count | 1 |
| Bond Count | 47 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| Name | ~{N}-[(1~{S})-2-azanyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoranyl-4-(trifluoromethyl)phenyl]-1~{H}-pyrrole-2-carboxamide |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[(1~{S})-2-azanyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoranyl-4-(trifluoromethyl)phenyl]-1~{H}-pyrrole-2-carboxamide |
| Formula | C18 H16 F4 N4 O2 S |
| Molecular Weight | 428.404 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | NC[CH](NC(=O)c1[nH]c(cc1)c2ccc(c(F)c2)C(F)(F)F)c3scc(CO)n3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1c2ccc([nH]2)C(=O)NC(CN)c3nc(cs3)CO)F)C(F)(F)F |
| Canonical SMILES | CACTVS | 3.385 | NC[C@H](NC(=O)c1[nH]c(cc1)c2ccc(c(F)c2)C(F)(F)F)c3scc(CO)n3 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1c2ccc([nH]2)C(=O)N[C@@H](CN)c3nc(cs3)CO)F)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C18H16F4N4O2S/c19-12-5-9(1-2-11(12)18(20,21)22)13-3-4-14(25-13)16(28)26-15(6-23)17-24-10(7-27)8-29-17/h1-5,8,15,25,27H,6-7,23H2,(H,26,28)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | ZKOITYDZLQYLNI-HNNXBMFYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| Pharos | CHEMBL4533529 |
| PubChem | 155547374 |
| ChEMBL | CHEMBL4533529 |
