6GD

6-(tert-butylsulfonyl)-N-(5-fluoro-2H-indazol-3-yl)quinolin-4-amine

Created:2016-04-06
Last modified:  2016-05-18

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count0
Bond Count50
Aromatic Bond Count21
2D diagram of 6GD

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Chemical Component Summary

Name6-(tert-butylsulfonyl)-N-(5-fluoro-2H-indazol-3-yl)quinolin-4-amine
Systematic Name (OpenEye OEToolkits)6-~{tert}-butylsulfonyl-~{N}-(5-fluoranyl-2~{H}-indazol-3-yl)quinolin-4-amine
FormulaC20 H19 F N4 O2 S
Molecular Weight398.454
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c3cc(cc4c(Nc1c2c(nn1)ccc(F)c2)ccnc34)S(C(C)(C)C)(=O)=O
SMILESCACTVS3.385CC(C)(C)[S](=O)(=O)c1ccc2nccc(Nc3[nH]nc4ccc(F)cc34)c2c1
SMILESOpenEye OEToolkits2.0.4CC(C)(C)S(=O)(=O)c1ccc2c(c1)c(ccn2)Nc3c4cc(ccc4n[nH]3)F
Canonical SMILESCACTVS3.385 CC(C)(C)[S](=O)(=O)c1ccc2nccc(Nc3[nH]nc4ccc(F)cc34)c2c1
Canonical SMILESOpenEye OEToolkits2.0.4 CC(C)(C)S(=O)(=O)c1ccc2c(c1)c(ccn2)Nc3c4cc(ccc4n[nH]3)F
InChIInChI1.03 InChI=1S/C20H19FN4O2S/c1-20(2,3)28(26,27)13-5-7-16-14(11-13)17(8-9-22-16)23-19-15-10-12(21)4-6-18(15)24-25-19/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyInChI1.03 XLOGLWKOHPIJLV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3823499
PubChem 67469084
ChEMBL CHEMBL3823499
CCDC/CSD UNIKUZ