T3X
Summary
| Name: | 4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide |
| Formula: | C29 H27 F3 N6 O |
| Formal charge: | 0 |
| Formula weight: | 532.559 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide |
| OpenEye OEToolkits | 2.0.7 | 4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1~{H}-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1cc(ccc1CN1CCN(C)CC1)NC(=O)c1cc(C#Cc2cc3cn[NH]c3nc2)c(C)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36) |
| InChIKey | InChI | 1.06 | TZKBVRDEOITLRB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5[nH]ncc5c4)cc2C(F)(F)F |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5[nH]ncc5c4)cc2C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1C#Cc2cc3cn[nH]c3nc2)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1C#Cc2cc3cn[nH]c3nc2)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C |
