B0R
Summary
| Name: | 2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-[(propylsulfonyl)amino]benzamide |
| Formula: | C17 H17 F2 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 425.41 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-[(propylsulfonyl)amino]benzamide |
| OpenEye OEToolkits | 1.7.2 | 2,6-bis(fluoranyl)-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(Nc1ccc(F)c(c1F)C(=O)Nc2cc3c(OC)nnc3nc2)CCC |
| InChI | InChI | 1.03 | InChI=1S/C17H17F2N5O4S/c1-3-6-29(26,27)24-12-5-4-11(18)13(14(12)19)16(25)21-9-7-10-15(20-8-9)22-23-17(10)28-2/h4-5,7-8,24H,3,6H2,1-2H3,(H,21,25)(H,20,22,23) |
| InChIKey | InChI | 1.03 | PFHJLTOLXWXCJH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC[S](=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3n[nH]c(OC)c3c2)c1F |
| SMILES | CACTVS | 3.370 | CCC[S](=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3n[nH]c(OC)c3c2)c1F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc3c([nH]nc3nc2)OC)F |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc3c([nH]nc3nc2)OC)F |
