IK8
Summary
| Name: | 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-N-(4-{2-[(DIMETHYLAMINO)METHYL]-1H-IMIDAZOL-1-YL}-2-FLUOROPHENYL)-3-(TRIFLUOROMETHYL) -1H-PYRAZOLE-5-CARBOXAMIDE |
| Synonyms: | 1-(3'-AMINOBENZISOXAZOL-5'-YL)-3-TRIFLUOROMETHYL-N-[2-FLUORO-4-[(2'-DIMETHYLAMINOMETHYL)IMIDAZOL-1-YL]PHENYL]-1H-PYRAZO
LE-5-CARBOXYAMIDE razaxaban; DPC906; BMS-561389 |
| Formula: | C24 H20 F4 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 528.462 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(3-amino-1,2-benzoxazol-5-yl)-N-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide |
| OpenEye OEToolkits | 1.7.0 | 2-(3-azanyl-1,2-benzoxazol-5-yl)-N-[4-[2-(dimethylaminomethyl)imidazol-1-yl]-2-fluoro-phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc2cc(n1ccnc1CN(C)C)ccc2NC(=O)c5cc(nn5c4cc3c(onc3N)cc4)C(F)(F)F |
| SMILES_CANONICAL | CACTVS | 3.370 | CN(C)Cc1nccn1c2ccc(NC(=O)c3cc(nn3c4ccc5onc(N)c5c4)C(F)(F)F)c(F)c2 |
| SMILES | CACTVS | 3.370 | CN(C)Cc1nccn1c2ccc(NC(=O)c3cc(nn3c4ccc5onc(N)c5c4)C(F)(F)F)c(F)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CN(C)Cc1nccn1c2ccc(c(c2)F)NC(=O)c3cc(nn3c4ccc5c(c4)c(no5)N)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.0 | CN(C)Cc1nccn1c2ccc(c(c2)F)NC(=O)c3cc(nn3c4ccc5c(c4)c(no5)N)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C24H20F4N8O2/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37) |
| InChIKey | InChI | 1.03 | OFJRNBWSFXEHSA-UHFFFAOYSA-N |
