A1JIR
Summary
| Name: | (2~{S})-2-[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-~{N}-methyl-~{N}-pyridin-2-yl-ethanamide |
| Formula: | C29 H32 F5 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 673.651 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-~{N}-methyl-~{N}-pyridin-2-yl-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H32F5N5O6S/c1-38(20-5-3-4-10-35-20)26(42)25(28(43)6-8-29(33,34)9-7-28)46-27-24(44-2)22(23(41)19(14-40)45-27)39-13-18(36-37-39)15-11-16(30)21(32)17(31)12-15/h3-5,10-13,19,22-25,27,40-41,43H,6-9,14H2,1-2H3/t19-,22+,23+,24-,25-,27+/m1/s1 |
| InChIKey | InChI | 1.06 | DGILDOSYEMCBPD-IXGXDNBZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)S[C@H](C(=O)N(C)c4ccccn4)C5(O)CCC(F)(F)CC5 |
| SMILES | CACTVS | 3.385 | CO[CH]1[CH](O[CH](CO)[CH](O)[CH]1n2cc(nn2)c3cc(F)c(F)c(F)c3)S[CH](C(=O)N(C)c4ccccn4)C5(O)CCC(F)(F)CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(c1ccccn1)C(=O)[C@H](C2(CCC(CC2)(F)F)O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(c1ccccn1)C(=O)C(C2(CCC(CC2)(F)F)O)SC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)OC |
