EGJ

(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid

Created:2018-01-10
Last modified:  2019-01-23

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count2
Bond Count66
Aromatic Bond Count22
2D diagram of EGJ

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Chemical Component Summary

Name(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2~{S},4~{R})-1-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-2-methyl-4-[[3-(1,3-thiazol-2-ylamino)isoquinolin-1-yl]methyl]piperidine-4-carboxylic acid
FormulaC27 H26 Cl F N4 O2 S
Molecular Weight525.037
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c5ccc(CN1CCC(C(O)=O)(CC1C)Cc2c4ccccc4cc(n2)Nc3sccn3)c(c5Cl)F
SMILESCACTVS3.385C[CH]1C[C](CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4sccn4)cc5ccccc35)C(O)=O
SMILESOpenEye OEToolkits2.0.6CC1CC(CCN1Cc2cccc(c2F)Cl)(Cc3c4ccccc4cc(n3)Nc5nccs5)C(=O)O
Canonical SMILESCACTVS3.385 C[C@H]1C[C@](CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4sccn4)cc5ccccc35)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@H]1C[C@](CCN1Cc2cccc(c2F)Cl)(Cc3c4ccccc4cc(n3)Nc5nccs5)C(=O)O
InChIInChI1.03 InChI=1S/C27H26ClFN4O2S/c1-17-14-27(25(34)35,9-11-33(17)16-19-6-4-8-21(28)24(19)29)15-22-20-7-3-2-5-18(20)13-23(31-22)32-26-30-10-12-36-26/h2-8,10,12-13,17H,9,11,14-16H2,1H3,(H,34,35)(H,30,31,32)/t17-,27+/m0/s1
InChIKeyInChI1.03 GKVNGMCPNCGMBE-CBZJRKILSA-N

Related Resource References

Resource NameReference
PubChem 137319633