82M
N-{(1S)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide
| Created: | 2016-12-16 |
| Last modified: | 2017-03-22 |
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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-{(1S)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[(1~{S})-2-azanyl-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl]-5-(4-chloranyl-3-fluoranyl-phenyl)-1~{H}-pyrrole-2-carboxamide |
| Formula | C18 H18 Cl F N4 O2 S |
| Molecular Weight | 408.878 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C(NC(=O)c1nc(cc1)c2cc(F)c(Cl)cc2)c3sc(c(C)n3)CO)N |
| SMILES | CACTVS | 3.385 | Cc1nc(sc1CO)[CH](CN)NC(=O)c2[nH]c(cc2)c3ccc(Cl)c(F)c3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(sc(n1)C(CN)NC(=O)c2ccc([nH]2)c3ccc(c(c3)F)Cl)CO |
| Canonical SMILES | CACTVS | 3.385 | Cc1nc(sc1CO)[C@H](CN)NC(=O)c2[nH]c(cc2)c3ccc(Cl)c(F)c3 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(sc(n1)[C@H](CN)NC(=O)c2ccc([nH]2)c3ccc(c(c3)F)Cl)CO |
| InChI | InChI | 1.03 | InChI=1S/C18H18ClFN4O2S/c1-9-16(8-25)27-18(22-9)15(7-21)24-17(26)14-5-4-13(23-14)10-2-3-11(19)12(20)6-10/h2-6,15,23,25H,7-8,21H2,1H3,(H,24,26)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | TYOUIZRAPWQCSE-HNNXBMFYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 124222446 |
| ChEMBL | CHEMBL3964137 |
