6OX

2-[2-[2-[2,6-bis(chloranyl)phenyl]propan-2-yl]-1-[2-fluoranyl-4-[3-fluoranyl-4-(hydroxymethyl)-5-methylsulfonyl-phenyl] phenyl]imidazol-4-yl]propan-2-ol

Created:2016-05-17
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count0
Bond Count71
Aromatic Bond Count23
2D diagram of 6OX

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Chemical Component Summary

Name2-[2-[2-[2,6-bis(chloranyl)phenyl]propan-2-yl]-1-[2-fluoranyl-4-[3-fluoranyl-4-(hydroxymethyl)-5-methylsulfonyl-phenyl] phenyl]imidazol-4-yl]propan-2-ol
SynonymsBMS-852927
Systematic Name (OpenEye OEToolkits)2-[2-[2-[2,6-bis(chloranyl)phenyl]propan-2-yl]-1-[2-fluoranyl-4-[3-fluoranyl-4-(hydroxymethyl)-5-methylsulfonyl-phenyl]phenyl]imidazol-4-yl]propan-2-ol
FormulaC29 H28 Cl2 F2 N2 O4 S
Molecular Weight609.511
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(C)(O)c1cn(c2ccc(cc2F)c3cc(F)c(CO)c(c3)[S](C)(=O)=O)c(n1)C(C)(C)c4c(Cl)cccc4Cl
SMILESOpenEye OEToolkits2.0.4CC(C)(c1cn(c(n1)C(C)(C)c2c(cccc2Cl)Cl)c3ccc(cc3F)c4cc(c(c(c4)S(=O)(=O)C)CO)F)O
Canonical SMILESCACTVS3.385 CC(C)(O)c1cn(c2ccc(cc2F)c3cc(F)c(CO)c(c3)[S](C)(=O)=O)c(n1)C(C)(C)c4c(Cl)cccc4Cl
Canonical SMILESOpenEye OEToolkits2.0.4 CC(C)(c1cn(c(n1)C(C)(C)c2c(cccc2Cl)Cl)c3ccc(cc3F)c4cc(c(c(c4)S(=O)(=O)C)CO)F)O
InChIInChI1.03 InChI=1S/C29H28Cl2F2N2O4S/c1-28(2,26-19(30)7-6-8-20(26)31)27-34-25(29(3,4)37)14-35(27)23-10-9-16(11-22(23)33)17-12-21(32)18(15-36)24(13-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3
InChIKeyInChI1.03 HNAJDMYOTDNOBK-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3945199
PubChem 49787490
ChEMBL CHEMBL3945199