EX9
Summary
| Name: | 3-(dimethylamino)-~{N}-[4-[4-(4-fluorophenyl)-5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]propane-1-sulfonamide |
| Formula: | C27 H33 F N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 524.653 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-(dimethylamino)-~{N}-[4-[4-(4-fluorophenyl)-5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]propane-1-sulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H33FN6O2S/c1-33(2)16-3-17-37(35,36)32-21-8-10-22(11-9-21)34-18-31-25(19-4-6-20(28)7-5-19)26(34)23-12-14-29-27-24(23)13-15-30-27/h4-7,12-15,18,21-22,32H,3,8-11,16-17H2,1-2H3,(H,29,30)/t21-,22+ |
| InChIKey | InChI | 1.06 | MGIRTYSYARWCQY-SZPZYZBQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)CCC[S](=O)(=O)N[C@H]1CC[C@H](CC1)n2cnc(c3ccc(F)cc3)c2c4ccnc5[nH]ccc45 |
| SMILES | CACTVS | 3.385 | CN(C)CCC[S](=O)(=O)N[CH]1CC[CH](CC1)n2cnc(c3ccc(F)cc3)c2c4ccnc5[nH]ccc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)CCCS(=O)(=O)NC1CCC(CC1)n2cnc(c2c3ccnc4c3cc[nH]4)c5ccc(cc5)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)CCCS(=O)(=O)NC1CCC(CC1)n2cnc(c2c3ccnc4c3cc[nH]4)c5ccc(cc5)F |
