6NC
Summary
| Name: | 2,2'-oxybis(N-{[4-(3-{2,6-difluoro-3-[(propane-1-sulfonyl)amino]benzoyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl}acetamide) |
| Formula: | C52 H46 F4 N8 O9 S2 |
| Formal charge: | 0 |
| Formula weight: | 1067.093 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2,2'-oxybis(N-{[4-(3-{2,6-difluoro-3-[(propane-1-sulfonyl)amino]benzoyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl}acetamide) |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[[4-[3-[2,6-bis(fluoranyl)-3-(propylsulfonylamino)phenyl]carbonyl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-2-[2-[[4-[3-[2,6-bis(fluoranyl)-3-(propylsulfonylamino)phenyl]carbonyl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methylamino]-2-oxidanylidene-ethoxy]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCCS(=O)(=O)Nc1ccc(F)c(c1F)C(=O)c1c[NH]c2ncc(cc12)c1ccc(cc1)CNC(=O)COCC(=O)NCc1ccc(cc1)c1cc2c(nc1)[NH]cc2C(=O)c1c(F)ccc(NS(=O)(=O)CCC)c1F |
| InChI | InChI | 1.06 | InChI=1S/C52H46F4N8O9S2/c1-3-17-74(69,70)63-41-15-13-39(53)45(47(41)55)49(67)37-25-61-51-35(37)19-33(23-59-51)31-9-5-29(6-10-31)21-57-43(65)27-73-28-44(66)58-22-30-7-11-32(12-8-30)34-20-36-38(26-62-52(36)60-24-34)50(68)46-40(54)14-16-42(48(46)56)64-75(71,72)18-4-2/h5-16,19-20,23-26,63-64H,3-4,17-18,21-22,27-28H2,1-2H3,(H,57,65)(H,58,66)(H,59,61)(H,60,62) |
| InChIKey | InChI | 1.06 | XUDXUMMIEQQIQT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(CNC(=O)COCC(=O)NCc5ccc(cc5)c6cnc7[nH]cc(C(=O)c8c(F)ccc(N[S](=O)(=O)CCC)c8F)c7c6)cc4 |
| SMILES | CACTVS | 3.385 | CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(CNC(=O)COCC(=O)NCc5ccc(cc5)c6cnc7[nH]cc(C(=O)c8c(F)ccc(N[S](=O)(=O)CCC)c8F)c7c6)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)CNC(=O)COCC(=O)NCc5ccc(cc5)c6cc7c(c[nH]c7nc6)C(=O)c8c(ccc(c8F)NS(=O)(=O)CCC)F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)CNC(=O)COCC(=O)NCc5ccc(cc5)c6cc7c(c[nH]c7nc6)C(=O)c8c(ccc(c8F)NS(=O)(=O)CCC)F)F |
