OQ4
Summary
| Name: | 2-({4-[7-({(1r,4r)-4-[(ethanesulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N-ethyl-5-fluoro-N-(propan-2-yl)benzamide |
| Formula: | C32 H47 F N6 O4 S |
| Formal charge: | 0 |
| Formula weight: | 630.817 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-({4-[7-({(1r,4r)-4-[(ethanesulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N-ethyl-5-fluoro-N-(propan-2-yl)benzamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoranyl-~{N}-propan-2-yl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)N(CC)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC2)CC2CCC(NS(=O)(=O)CC)CC2)C1 |
| InChI | InChI | 1.03 | InChI=1S/C32H47FN6O4S/c1-5-39(23(3)4)31(40)27-17-25(33)9-12-28(27)43-29-18-34-22-35-30(29)38-20-32(21-38)13-15-37(16-14-32)19-24-7-10-26(11-8-24)36-44(41,42)6-2/h9,12,17-18,22-24,26,36H,5-8,10-11,13-16,19-21H2,1-4H3/t24-,26- |
| InChIKey | InChI | 1.03 | FRVSRBKUQZKTOW-YOCNBXQISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(C(C)C)C(=O)c1cc(F)ccc1Oc2cncnc2N3CC4(CCN(CC4)C[C@H]5CC[C@@H](CC5)N[S](=O)(=O)CC)C3 |
| SMILES | CACTVS | 3.385 | CCN(C(C)C)C(=O)c1cc(F)ccc1Oc2cncnc2N3CC4(CCN(CC4)C[CH]5CC[CH](CC5)N[S](=O)(=O)CC)C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(C(C)C)C(=O)c1cc(ccc1Oc2cncnc2N3CC4(C3)CCN(CC4)CC5CCC(CC5)NS(=O)(=O)CC)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN(C(C)C)C(=O)c1cc(ccc1Oc2cncnc2N3CC4(C3)CCN(CC4)CC5CCC(CC5)NS(=O)(=O)CC)F |
