S6J
Summary
| Name: | 6-[(1~{S},5~{R})-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile |
| Formula: | C17 H19 F3 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 368.354 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 6-[(1~{S},5~{R})-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C17H19F3N4O2/c1-8-14(26)6-24(8)16-9(3-21)13(17(18,19)20)2-15(22-16)23-4-10-11(5-23)12(10)7-25/h2,8,10-12,14,25-26H,4-7H2,1H3/t8-,10-,11+,12+,14+/m0/s1 |
| InChIKey | InChI | 1.03 | GRYXXSZANMHFDN-QTSITOFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1[C@H](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[C@@H]4C(CO)[C@@H]4C3 |
| SMILES | CACTVS | 3.385 | C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[CH]4C(CO)[CH]4C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1[C@@H](CN1c2c(c(cc(n2)N3C[C@@H]4[C@H](C3)C4CO)C(F)(F)F)C#N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(CN1c2c(c(cc(n2)N3CC4C(C3)C4CO)C(F)(F)F)C#N)O |
