A1BIZ
Summary
| Name: | 4-{4-amino-1-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(trifluoromethoxy)pyridin-2-yl]benzamide |
| Formula: | C27 H25 F3 N8 O3 |
| Formal charge: | 0 |
| Formula weight: | 566.534 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4-{4-amino-1-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(trifluoromethoxy)pyridin-2-yl]benzamide |
| OpenEye OEToolkits | 3.1.0.0 | 4-[4-azanyl-1-[(3~{R})-1-cyclopropylcarbonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-~{N}-[4-(trifluoromethyloxy)pyridin-2-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)Oc1cc(ncc1)NC(=O)c1ccc(cc1)c1nn(c2ncnc(N)c21)C1CCCN(C1)C(=O)C1CC1 |
| InChI | InChI | 1.06 | InChI=1S/C27H25F3N8O3/c28-27(29,30)41-19-9-10-32-20(12-19)35-25(39)16-5-3-15(4-6-16)22-21-23(31)33-14-34-24(21)38(36-22)18-2-1-11-37(13-18)26(40)17-7-8-17/h3-6,9-10,12,14,17-18H,1-2,7-8,11,13H2,(H2,31,33,34)(H,32,35,39)/t18-/m1/s1 |
| InChIKey | InChI | 1.06 | ORAYHFYENUQKFI-GOSISDBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(nc(c3ccc(cc3)C(=O)Nc4cc(OC(F)(F)F)ccn4)c12)[C@@H]5CCCN(C5)C(=O)C6CC6 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(nc(c3ccc(cc3)C(=O)Nc4cc(OC(F)(F)F)ccn4)c12)[CH]5CCCN(C5)C(=O)C6CC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1c2c3c(ncnc3n(n2)[C@@H]4CCCN(C4)C(=O)C5CC5)N)C(=O)Nc6cc(ccn6)OC(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1c2c3c(ncnc3n(n2)C4CCCN(C4)C(=O)C5CC5)N)C(=O)Nc6cc(ccn6)OC(F)(F)F |
