63F
Summary
| Name: | N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide |
| Formula: | C28 H26 F6 N6 O6 S |
| Formal charge: | 0 |
| Formula weight: | 688.598 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide |
| OpenEye OEToolkits | 1.7.0 | N-cyclopropyl-6-[(3R)-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonyl-piperazin-1-yl]pyridazine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c1ccc(OC(F)(F)F)cc1)N5C(C(=O)NCc2ccc(OC(F)(F)F)cc2)CN(c4nnc(C(=O)NC3CC3)cc4)CC5 |
| SMILES_CANONICAL | CACTVS | 3.370 | FC(F)(F)Oc1ccc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4ccc(nn4)C(=O)NC5CC5)cc1 |
| SMILES | CACTVS | 3.370 | FC(F)(F)Oc1ccc(CNC(=O)[CH]2CN(CCN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4ccc(nn4)C(=O)NC5CC5)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1CNC(=O)[C@H]2CN(CCN2S(=O)(=O)c3ccc(cc3)OC(F)(F)F)c4ccc(nn4)C(=O)NC5CC5)OC(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1CNC(=O)C2CN(CCN2S(=O)(=O)c3ccc(cc3)OC(F)(F)F)c4ccc(nn4)C(=O)NC5CC5)OC(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C28H26F6N6O6S/c29-27(30,31)45-19-5-1-17(2-6-19)15-35-26(42)23-16-39(24-12-11-22(37-38-24)25(41)36-18-3-4-18)13-14-40(23)47(43,44)21-9-7-20(8-10-21)46-28(32,33)34/h1-2,5-12,18,23H,3-4,13-16H2,(H,35,42)(H,36,41)/t23-/m1/s1 |
| InChIKey | InChI | 1.03 | JCQJKQDMSHSQRB-HSZRJFAPSA-N |
