JNJ
Summary
| Name: | 1-(3-amino-1,2-benzisoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-7-fluoro-1H-indazole-3-carboxamide |
| Synonyms: | 1-(3-Aminobenzo[d]isoxazol-5-yl)-6-[4-(2-dimethylaminomethylimidazol-1-yl)-2-fluorophenyl]-7-fluoro-1H-indazole-3-carboxylic Acid Amide |
| Formula: | C27 H22 F2 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 528.513 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-(3-amino-1,2-benzisoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-7-fluoro-1H-indazole-3-carboxamide |
| OpenEye OEToolkits | 1.5.0 | 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-(dimethylaminomethyl)imidazol-1-yl]-2-fluoro-phenyl]-7-fluoro-indazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Fc2cc(n1ccnc1CN(C)C)ccc2c3ccc4c(c3F)n(nc4C(=O)N)c6cc5c(onc5N)cc6 |
| SMILES_CANONICAL | CACTVS | 3.341 | CN(C)Cc1nccn1c2ccc(c(F)c2)c3ccc4c(nn(c5ccc6onc(N)c6c5)c4c3F)C(N)=O |
| SMILES | CACTVS | 3.341 | CN(C)Cc1nccn1c2ccc(c(F)c2)c3ccc4c(nn(c5ccc6onc(N)c6c5)c4c3F)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN(C)Cc1nccn1c2ccc(c(c2)F)c3ccc4c(c3F)n(nc4C(=O)N)c5ccc6c(c5)c(no6)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN(C)Cc1nccn1c2ccc(c(c2)F)c3ccc4c(c3F)n(nc4C(=O)N)c5ccc6c(c5)c(no6)N |
| InChI | InChI | 1.03 | InChI=1S/C27H22F2N8O2/c1-35(2)13-22-32-9-10-36(22)14-3-5-16(20(28)12-14)17-6-7-18-24(27(31)38)33-37(25(18)23(17)29)15-4-8-21-19(11-15)26(30)34-39-21/h3-12H,13H2,1-2H3,(H2,30,34)(H2,31,38) |
| InChIKey | InChI | 1.03 | MGUDDBRJHXFTEY-UHFFFAOYSA-N |
