S6S
Summary
| Name: | 2-[(1~{R},5~{S})-3-[5-cyano-6-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid |
| Formula: | C18 H19 F3 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 396.364 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(1~{R},5~{S})-3-[5-cyano-6-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H19F3N4O3/c1-8-14(26)7-25(8)17-10(4-22)13(18(19,20)21)3-15(23-17)24-5-11-9(2-16(27)28)12(11)6-24/h3,8-9,11-12,14,26H,2,5-7H2,1H3,(H,27,28)/t8-,9-,11-,12+,14+/m0/s1 |
| InChIKey | InChI | 1.03 | BMYWDILFDVCFJX-GMEDAVPMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1[C@H](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[C@H]4[C@@H](C3)C4CC(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[CH]4[CH](C3)C4CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1[C@@H](CN1c2c(c(cc(n2)N3C[C@@H]4[C@H](C3)C4CC(=O)O)C(F)(F)F)C#N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(CN1c2c(c(cc(n2)N3CC4C(C3)C4CC(=O)O)C(F)(F)F)C#N)O |
