74B
Summary
| Name: | (4aR,6R,8aS)-8a-(2,4-difluoro-5-{[(2,2,2-trifluoroethyl)amino]methyl}phenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine |
| Formula: | C17 H19 F6 N3 O S |
| Formal charge: | 0 |
| Formula weight: | 427.408 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4aR,6R,8aS)-8a-(2,4-difluoro-5-{[(2,2,2-trifluoroethyl)amino]methyl}phenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine |
| OpenEye OEToolkits | 2.0.5 | (4~{a}~{R},6~{R},8~{a}~{S})-8~{a}-[2,4-bis(fluoranyl)-5-[[2,2,2-tris(fluoranyl)ethylamino]methyl]phenyl]-6-(fluoranylmethyl)-4~{a},5,6,8-tetrahydro-4~{H}-pyrano[3,4-d][1,3]thiazin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O2C(CC3C(c1c(cc(c(c1)CNCC(F)(F)F)F)F)(C2)N=C(SC3)N)CF |
| InChI | InChI | 1.03 | InChI=1S/C17H19F6N3OS/c18-4-11-2-10-6-28-15(24)26-16(10,8-27-11)12-1-9(13(19)3-14(12)20)5-25-7-17(21,22)23/h1,3,10-11,25H,2,4-8H2,(H2,24,26)/t10-,11+,16-/m0/s1 |
| InChIKey | InChI | 1.03 | KXRWMDHPUURSND-USBNGQNGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c3cc(CNCC(F)(F)F)c(F)cc3F |
| SMILES | CACTVS | 3.385 | NC1=N[C]2(CO[CH](CF)C[CH]2CS1)c3cc(CNCC(F)(F)F)c(F)cc3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | c1c(c(cc(c1[C@]23CO[C@H](C[C@H]2CSC(=N3)N)CF)F)F)CNCC(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.5 | c1c(c(cc(c1C23COC(CC2CSC(=N3)N)CF)F)F)CNCC(F)(F)F |
