904

N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide

Created: 2013-04-11
Last modified:  2015-10-28

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count0
Bond Count62
Aromatic Bond Count22
2D diagram of 904
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide
Systematic Name (OpenEye OEToolkits)5-(2-cyclopropylpyrimidin-5-yl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-bis(fluoranyl)phenyl]carbonyl-1H-pyrrolo[2,3-b]pyridine
FormulaC24 H22 F2 N6 O3 S
Molecular Weight512.532
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(N(CC)C)Nc1ccc(F)c(c1F)C(=O)c3c2cc(cnc2nc3)c4cnc(nc4)C5CC5
SMILESCACTVS3.370CCN(C)[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4cnc(nc4)C5CC5
SMILESOpenEye OEToolkits1.7.6CCN(C)S(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4cnc(nc4)C5CC5)F
Canonical SMILESCACTVS3.370 CCN(C)[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4cnc(nc4)C5CC5
Canonical SMILESOpenEye OEToolkits1.7.6 CCN(C)S(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4cnc(nc4)C5CC5)F
InChIInChI1.03 InChI=1S/C24H22F2N6O3S/c1-3-32(2)36(34,35)31-19-7-6-18(25)20(21(19)26)22(33)17-12-30-24-16(17)8-14(9-29-24)15-10-27-23(28-11-15)13-4-5-13/h6-13,31H,3-5H2,1-2H3,(H,29,30)
InChIKeyInChI1.03 DKNZQPXIIHLUHU-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4206836
PubChem 90116945
ChEMBL CHEMBL4206836