A1IE0

3-[(3-fluoranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-propanoylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

Created:2024-06-18
Last modified:  2025-01-29

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count1
Bond Count69
Aromatic Bond Count17
2D diagram of A1IE0
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Chemical Component Summary

Name3-[(3-fluoranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-propanoylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
Synonyms3-[(3-fluoranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (reacted form)
Systematic Name (OpenEye OEToolkits)3-[(3-fluoranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2~{R})-1-propanoylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
FormulaC28 H28 F N5 O3
Molecular Weight501.552
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCC(=O)N1CCC[CH]1C#Cc2cnccc2c3[nH]c4CCNC(=O)c4c3Nc5cccc(F)c5OC
SMILESOpenEye OEToolkits2.0.7CCC(=O)N1CCCC1C#Cc2cnccc2c3c(c4c([nH]3)CCNC4=O)Nc5cccc(c5OC)F
Canonical SMILESCACTVS3.385 CCC(=O)N1CCC[C@@H]1C#Cc2cnccc2c3[nH]c4CCNC(=O)c4c3Nc5cccc(F)c5OC
Canonical SMILESOpenEye OEToolkits2.0.7 CCC(=O)N1CCC[C@@H]1C#Cc2cnccc2c3c(c4c([nH]3)CCNC4=O)Nc5cccc(c5OC)F
InChIInChI1.06 InChI=1S/C28H28FN5O3/c1-3-23(35)34-15-5-6-18(34)10-9-17-16-30-13-11-19(17)25-26(24-21(32-25)12-14-31-28(24)36)33-22-8-4-7-20(29)27(22)37-2/h4,7-8,11,13,16,18,32-33H,3,5-6,12,14-15H2,1-2H3,(H,31,36)/t18-/m1/s1
InChIKeyInChI1.06 RMGWIEVFJYKRPS-GOSISDBHSA-N