A1EAA
Summary
| Name: | ~{N}-[4-[2-(cyclopropylcarbonylamino)pyridin-4-yl]oxy-2,3-dimethyl-phenyl]-1-(4-fluorophenyl)-2-oxidanylidene-pyridine-3-carboxamide |
| Synonyms: | Ripk3-IN-1 |
| Formula: | C29 H25 F N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 512.532 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-[2-(cyclopropylcarbonylamino)pyridin-4-yl]oxy-2,3-dimethyl-phenyl]-1-(4-fluorophenyl)-2-oxidanylidene-pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H25FN4O4/c1-17-18(2)25(38-22-13-14-31-26(16-22)33-27(35)19-5-6-19)12-11-24(17)32-28(36)23-4-3-15-34(29(23)37)21-9-7-20(30)8-10-21/h3-4,7-16,19H,5-6H2,1-2H3,(H,32,36)(H,31,33,35) |
| InChIKey | InChI | 1.06 | PETCZXAONWLUFT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(C)c(Oc2ccnc(NC(=O)C3CC3)c2)ccc1NC(=O)C4=CC=CN(C4=O)c5ccc(F)cc5 |
| SMILES | CACTVS | 3.385 | Cc1c(C)c(Oc2ccnc(NC(=O)C3CC3)c2)ccc1NC(=O)C4=CC=CN(C4=O)c5ccc(F)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(ccc1NC(=O)C2=CC=CN(C2=O)c3ccc(cc3)F)Oc4ccnc(c4)NC(=O)C5CC5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(ccc1NC(=O)C2=CC=CN(C2=O)c3ccc(cc3)F)Oc4ccnc(c4)NC(=O)C5CC5)C |
