GJA

6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide

Created:2018-05-23
Last modified:  2018-09-05

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count1
Bond Count60
Aromatic Bond Count18
2D diagram of GJA

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Chemical Component Summary

Name6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
Systematic Name (OpenEye OEToolkits)2-(4-phenoxyphenoxy)-6-[(3~{S})-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
FormulaC25 H24 N4 O4
Molecular Weight444.482
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(nc(ccc1C(N)=O)N2CC(NC([C@H]=C)=O)CC2)Oc4ccc(Oc3ccccc3)cc4
SMILESCACTVS3.385NC(=O)c1ccc(nc1Oc2ccc(Oc3ccccc3)cc2)N4CC[CH](C4)NC(=O)C=C
SMILESOpenEye OEToolkits2.0.6C=CC(=O)NC1CCN(C1)c2ccc(c(n2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N
Canonical SMILESCACTVS3.385 NC(=O)c1ccc(nc1Oc2ccc(Oc3ccccc3)cc2)N4CC[C@@H](C4)NC(=O)C=C
Canonical SMILESOpenEye OEToolkits2.0.6 C=CC(=O)N[C@H]1CCN(C1)c2ccc(c(n2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N
InChIInChI1.03 InChI=1S/C25H24N4O4/c1-2-23(30)27-17-14-15-29(16-17)22-13-12-21(24(26)31)25(28-22)33-20-10-8-19(9-11-20)32-18-6-4-3-5-7-18/h2-13,17H,1,14-16H2,(H2,26,31)(H,27,30)/t17-/m0/s1
InChIKeyInChI1.03 VMINNJIVIPLCSD-KRWDZBQOSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4241920
PubChem 118038535
ChEMBL CHEMBL4241920