0JA

2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide

Created: 2012-01-20
Last modified:  2012-01-20

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count62
Aromatic Bond Count22
2D diagram of 0JA
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Chemical Component Summary

Name2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide
Systematic Name (OpenEye OEToolkits)2-chloranyl-3-(1-cyanocyclopropyl)-N-[5-[[2-(cyclopropylcarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluoranyl-phenyl]benzamide
FormulaC27 H19 Cl F N5 O3 S
Molecular Weight547.988
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N#CC6(c1cccc(c1Cl)C(=O)Nc5c(F)ccc(Oc2nc3sc(nc3cc2)NC(=O)C4CC4)c5)CC6
SMILESCACTVS3.370Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)cc1NC(=O)c5cccc(c5Cl)C6(CC6)C#N
SMILESOpenEye OEToolkits1.7.6c1cc(c(c(c1)C2(CC2)C#N)Cl)C(=O)Nc3cc(ccc3F)Oc4ccc5c(n4)sc(n5)NC(=O)C6CC6
Canonical SMILESCACTVS3.370 Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)cc1NC(=O)c5cccc(c5Cl)C6(CC6)C#N
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(c(c(c1)C2(CC2)C#N)Cl)C(=O)Nc3cc(ccc3F)Oc4ccc5c(n4)sc(n5)NC(=O)C6CC6
InChIInChI1.03 InChI=1S/C27H19ClFN5O3S/c28-22-16(2-1-3-17(22)27(13-30)10-11-27)24(36)31-20-12-15(6-7-18(20)29)37-21-9-8-19-25(33-21)38-26(32-19)34-23(35)14-4-5-14/h1-3,6-9,12,14H,4-5,10-11H2,(H,31,36)(H,32,34,35)
InChIKeyInChI1.03 MDPMAXSABUPRJI-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2063743
PubChem 25206185
ChEMBL CHEMBL2063743