JYY

4-{3-[{4-[(R)-cyano(phenyl)methyl]piperidin-1-yl}(oxo)acetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl}-N-(2-hydroxyethyl)-1,3-thiazole-2-carboxamide

Created: 2018-10-23
Last modified:  2019-01-16

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count1
Bond Count73
Aromatic Bond Count21
2D diagram of JYY
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Chemical Component Summary

Name4-{3-[{4-[(R)-cyano(phenyl)methyl]piperidin-1-yl}(oxo)acetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl}-N-(2-hydroxyethyl)-1,3-thiazole-2-carboxamide
Systematic Name (OpenEye OEToolkits)4-[3-[2-[4-[cyano(phenyl)methyl]piperidin-1-yl]-2-oxidanylidene-ethanoyl]-4-methoxy-1~{H}-pyrrolo[2,3-c]pyridin-7-yl]-~{N}-(2-hydroxyethyl)-1,3-thiazole-2-carboxamide
FormulaC29 H28 N6 O5 S
Molecular Weight572.635
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C4(CCN(C(C(c3c2c(c(c1csc(C(NCCO)=O)n1)ncc2OC)nc3)=O)=O)CC4)C(c5ccccc5)C#N
SMILESCACTVS3.385COc1cnc(c2[nH]cc(C(=O)C(=O)N3CCC(CC3)[CH](C#N)c4ccccc4)c12)c5csc(n5)C(=O)NCCO
SMILESOpenEye OEToolkits2.0.6COc1cnc(c2c1c(c[nH]2)C(=O)C(=O)N3CCC(CC3)C(C#N)c4ccccc4)c5csc(n5)C(=O)NCCO
Canonical SMILESCACTVS3.385 COc1cnc(c2[nH]cc(C(=O)C(=O)N3CCC(CC3)[C@@H](C#N)c4ccccc4)c12)c5csc(n5)C(=O)NCCO
Canonical SMILESOpenEye OEToolkits2.0.6 COc1cnc(c2c1c(c[nH]2)C(=O)C(=O)N3CCC(CC3)C(C#N)c4ccccc4)c5csc(n5)C(=O)NCCO
InChIInChI1.03 InChI=1S/C29H28N6O5S/c1-40-22-15-33-24(21-16-41-28(34-21)27(38)31-9-12-36)25-23(22)20(14-32-25)26(37)29(39)35-10-7-18(8-11-35)19(13-30)17-5-3-2-4-6-17/h2-6,14-16,18-19,32,36H,7-12H2,1H3,(H,31,38)/t19-/m0/s1
InChIKeyInChI1.03 IVWFZQGHUWBXDU-IBGZPJMESA-N

Related Resource References

Resource NameReference
PubChem 137349625