VBG

2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile

Created: 2020-07-22
Last modified:  2020-08-12

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Chemical Details

Formal Charge0
Atom Count82
Chiral Atom Count1
Bond Count86
Aromatic Bond Count18
2D diagram of VBG
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Chemical Component Summary

Name2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile
Systematic Name (OpenEye OEToolkits)2-[[2-[4-[(3~{R})-1-(4-ethanoylpiperazin-1-yl)carbonyl-3-(4-fluorophenyl)sulfonyl-pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexakis(fluoranyl)propan-2-yl]oxymethyl]-3-fluoranyl-benzenecarbonitrile
FormulaC34 H30 F8 N4 O5 S
Molecular Weight758.678
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N5CCN(C(N4CCC(c2ccc(C(OCc1c(F)cccc1C#N)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c3ccc(cc3)F)C4)=O)CC5)C
SMILESCACTVS3.385CC(=O)N1CCN(CC1)C(=O)N2CC[C](C2)(c3ccc(cc3)C(OCc4c(F)cccc4C#N)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5
SMILESOpenEye OEToolkits2.0.7CC(=O)N1CCN(CC1)C(=O)N2CCC(C2)(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)OCc4c(cccc4F)C#N)S(=O)(=O)c5ccc(cc5)F
Canonical SMILESCACTVS3.385 CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(OCc4c(F)cccc4C#N)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5
Canonical SMILESOpenEye OEToolkits2.0.7 CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)OCc4c(cccc4F)C#N)S(=O)(=O)c5ccc(cc5)F
InChIInChI1.03 InChI=1S/C34H30F8N4O5S/c1-22(47)44-15-17-45(18-16-44)30(48)46-14-13-31(21-46,52(49,50)27-11-9-26(35)10-12-27)24-5-7-25(8-6-24)32(33(37,38)39,34(40,41)42)51-20-28-23(19-43)3-2-4-29(28)36/h2-12H,13-18,20-21H2,1H3/t31-/m0/s1
InChIKeyInChI1.03 QJQIXZIPDHUXKU-HKBQPEDESA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3902725
PubChem 118217818
ChEMBL CHEMBL3902725