A4X
Summary
| Name: | 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide |
| Formula: | C27 H39 F2 N5 O S |
| Formal charge: | 0 |
| Formula weight: | 519.693 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide |
| OpenEye OEToolkits | 2.0.6 | 4,4-bis(fluoranyl)-~{N}-[(1~{S})-3-[(1~{R},5~{S})-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-yl-propyl]cyclohexane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(C(C)C)n(c(C)nn1)C2CC5CCC(C2)N5CCC(NC(C3CCC(F)(F)CC3)=O)c4ccsc4 |
| InChI | InChI | 1.03 | InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)23-14-21-4-5-22(15-23)33(21)12-8-24(20-9-13-36-16-20)30-26(35)19-6-10-27(28,29)11-7-19/h9,13,16-17,19,21-24H,4-8,10-12,14-15H2,1-3H3,(H,30,35)/t21-,22+,23-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | KESMRFWRGXZDEF-KIHHCIJBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1nnc(C)n1[C@@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C4CCC(F)(F)CC4)c5cscc5 |
| SMILES | CACTVS | 3.385 | CC(C)c1nnc(C)n1[CH]2C[CH]3CC[CH](C2)N3CC[CH](NC(=O)C4CCC(F)(F)CC4)c5cscc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4ccsc4)NC(=O)C5CCC(CC5)(F)F)C(C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1nnc(n1C2CC3CCC(C2)N3CCC(c4ccsc4)NC(=O)C5CCC(CC5)(F)F)C(C)C |
