6RV

(1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile

Created: 2016-06-09
Last modified:  2016-07-13

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Chemical Details

Formal Charge0
Atom Count38
Chiral Atom Count2
Bond Count41
Aromatic Bond Count5
2D diagram of 6RV
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Chemical Component Summary

Name(1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
Systematic Name (OpenEye OEToolkits)(1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
FormulaC16 H8 Cl F6 N5 O S
Molecular Weight467.776
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[CH]4C[CH]4C#N)C(F)(F)F)n1
SMILESOpenEye OEToolkits2.0.5c1c(nn(c1Cl)CC2=CC(=O)N3C(=C(SC3=N2)C(F)(F)F)C4CC4C#N)C(F)(F)F
Canonical SMILESCACTVS3.385 FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[C@@H]4C[C@H]4C#N)C(F)(F)F)n1
Canonical SMILESOpenEye OEToolkits2.0.5 c1c(nn(c1Cl)CC2=CC(=O)N3C(=C(SC3=N2)C(F)(F)F)[C@@H]4C[C@H]4C#N)C(F)(F)F
InChIInChI1.03 InChI=1S/C16H8ClF6N5OS/c17-10-3-9(15(18,19)20)26-27(10)5-7-2-11(29)28-12(8-1-6(8)4-24)13(16(21,22)23)30-14(28)25-7/h2-3,6,8H,1,5H2/t6-,8+/m0/s1
InChIKeyInChI1.03 FTIBNGABJNFFAI-POYBYMJQSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3799213
PubChem 127046129
ChEMBL CHEMBL3799213
CCDC/CSD UJUHAK