MG0

2-(4-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

Created: 2013-10-02
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count52
Aromatic Bond Count12
2D diagram of MG0
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Chemical Component Summary

Name2-(4-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SynonymsAMG-5980
Systematic Name (OpenEye OEToolkits)2-[4-[4-(6-azanylpyridin-3-yl)sulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexakis(fluoranyl)propan-2-ol
FormulaC18 H18 F6 N4 O3 S
Molecular Weight484.416
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(c1ccc(nc1)N)N3CCN(c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)CC3
SMILESCACTVS3.385Nc1ccc(cn1)[S](=O)(=O)N2CCN(CC2)c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)N2CCN(CC2)S(=O)(=O)c3ccc(nc3)N
Canonical SMILESCACTVS3.385 Nc1ccc(cn1)[S](=O)(=O)N2CCN(CC2)c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)N2CCN(CC2)S(=O)(=O)c3ccc(nc3)N
InChIInChI1.03 InChI=1S/C18H18F6N4O3S/c19-17(20,21)16(29,18(22,23)24)12-1-3-13(4-2-12)27-7-9-28(10-8-27)32(30,31)14-5-6-15(25)26-11-14/h1-6,11,29H,7-10H2,(H2,25,26)
InChIKeyInChI1.03 KSFOBWMWXKUTRU-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 73659150
ChEMBL CHEMBL3114000