3P6
Summary
| Name: | (4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide |
| Formula: | C25 H27 F2 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 515.575 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide |
| OpenEye OEToolkits | 1.7.6 | (4aS,5aR)-N-[1-[(R)-[(2R)-1,1-bis(oxidanylidene)thian-2-yl]-phenyl-methyl]pyrazol-4-yl]-5,5-bis(fluoranyl)-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S6(=O)C(C(c1ccccc1)n5ncc(NC(=O)c2nnc4c2CC3C(F)(F)C3(C)C4)c5)CCCC6 |
| InChI | InChI | 1.03 | InChI=1S/C25H27F2N5O3S/c1-24-12-18-17(11-20(24)25(24,26)27)21(31-30-18)23(33)29-16-13-28-32(14-16)22(15-7-3-2-4-8-15)19-9-5-6-10-36(19,34)35/h2-4,7-8,13-14,19-20,22H,5-6,9-12H2,1H3,(H,29,33)(H,30,31)/t19-,20+,22-,24-/m1/s1 |
| InChIKey | InChI | 1.03 | JNRFIKALOWSUBG-DAVFGYKESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn(c4)[C@@H]([C@H]5CCCC[S]5(=O)=O)c6ccccc6)c3C[C@@H]1C2(F)F |
| SMILES | CACTVS | 3.385 | C[C]12Cc3[nH]nc(C(=O)Nc4cnn(c4)[CH]([CH]5CCCC[S]5(=O)=O)c6ccccc6)c3C[CH]1C2(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@]12Cc3c(c(n[nH]3)C(=O)Nc4cnn(c4)[C@H](c5ccccc5)[C@H]6CCCCS6(=O)=O)C[C@@H]1C2(F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC12Cc3c(c(n[nH]3)C(=O)Nc4cnn(c4)C(c5ccccc5)C6CCCCS6(=O)=O)CC1C2(F)F |
