67R

5-({[(3-chloro-4-fluorophenyl)sulfonyl]amino}methyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide

Created: 2016-02-15
Last modified:  2016-09-21

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count0
Bond Count46
Aromatic Bond Count17
2D diagram of 67R
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Chemical Component Summary

Name5-({[(3-chloro-4-fluorophenyl)sulfonyl]amino}methyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
Systematic Name (OpenEye OEToolkits)5-[[(3-chloranyl-4-fluoranyl-phenyl)sulfonylamino]methyl]-~{N}-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
FormulaC17 H15 Cl F N5 O3 S2
Molecular Weight455.914
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1(ccc(cc1Cl)S(NCc3ncc(C(=O)NCc2cnc(s2)C)nc3)(=O)=O)F
SMILESCACTVS3.385Cc1sc(CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(Cl)c3)cn2)cn1
SMILESOpenEye OEToolkits2.0.4Cc1ncc(s1)CNC(=O)c2cnc(cn2)CNS(=O)(=O)c3ccc(c(c3)Cl)F
Canonical SMILESCACTVS3.385 Cc1sc(CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(Cl)c3)cn2)cn1
Canonical SMILESOpenEye OEToolkits2.0.4 Cc1ncc(s1)CNC(=O)c2cnc(cn2)CNS(=O)(=O)c3ccc(c(c3)Cl)F
InChIInChI1.03 InChI=1S/C17H15ClFN5O3S2/c1-10-20-7-12(28-10)8-23-17(25)16-9-21-11(5-22-16)6-24-29(26,27)13-2-3-15(19)14(18)4-13/h2-5,7,9,24H,6,8H2,1H3,(H,23,25)
InChIKeyInChI1.03 BRNKHERDLJYUNK-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 91667560
ChEMBL CHEMBL4092554