S4K
Summary
| Name: | 1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide |
| Synonyms: | ~{N}-[3-fluoranyl-4-[(3-phenyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxidanylidene-pyrazole-4-carboxamide N-(3-fluoro-4-((3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)-2-(4-fluorophenyl)-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxamide |
| Formula: | C31 H23 F2 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 551.543 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-fluoranyl-4-[(3-phenyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxidanylidene-pyrazole-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C31H23F2N5O3/c1-18-27(31(40)38(37(18)2)22-11-8-20(32)9-12-22)30(39)36-21-10-13-25(24(33)16-21)41-26-14-15-34-29-28(26)23(17-35-29)19-6-4-3-5-7-19/h3-17H,1-2H3,(H,34,35)(H,36,39) |
| InChIKey | InChI | 1.03 | RGAZVGZUBCFHRJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1N(C(=O)C(=C1C)C(=O)Nc2ccc(Oc3ccnc4[nH]cc(c5ccccc5)c34)c(F)c2)c6ccc(F)cc6 |
| SMILES | CACTVS | 3.385 | CN1N(C(=O)C(=C1C)C(=O)Nc2ccc(Oc3ccnc4[nH]cc(c5ccccc5)c34)c(F)c2)c6ccc(F)cc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C(C(=O)N(N1C)c2ccc(cc2)F)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4c(c[nH]5)c6ccccc6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C(C(=O)N(N1C)c2ccc(cc2)F)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4c(c[nH]5)c6ccccc6 |
