A1IEZ

(7~{S})-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-(3-fluoranylpyridin-4-yl)-7-(2-methoxyethyl)-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 Count53
Chiral Atom Count1
Bond Count56
Aromatic Bond Count17
2D diagram of A1IEZ
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Chemical Component Summary

Name(7~{S})-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-(3-fluoranylpyridin-4-yl)-7-(2-methoxyethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
Systematic Name (OpenEye OEToolkits)(7~{S})-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-(3-fluoranylpyridin-4-yl)-7-(2-methoxyethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
FormulaC22 H22 Cl F N4 O3
Molecular Weight444.886
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COCC[CH]1CNC(=O)c2c1[nH]c(c2Nc3cccc(Cl)c3OC)c4ccncc4F
SMILESOpenEye OEToolkits2.0.7COCCC1CNC(=O)c2c1[nH]c(c2Nc3cccc(c3OC)Cl)c4ccncc4F
Canonical SMILESCACTVS3.385 COCC[C@H]1CNC(=O)c2c1[nH]c(c2Nc3cccc(Cl)c3OC)c4ccncc4F
Canonical SMILESOpenEye OEToolkits2.0.7 COCC[C@H]1CNC(=O)c2c1[nH]c(c2Nc3cccc(c3OC)Cl)c4ccncc4F
InChIInChI1.06 InChI=1S/C22H22ClFN4O3/c1-30-9-7-12-10-26-22(29)17-18(12)28-19(13-6-8-25-11-15(13)24)20(17)27-16-5-3-4-14(23)21(16)31-2/h3-6,8,11-12,27-28H,7,9-10H2,1-2H3,(H,26,29)/t12-/m0/s1
InChIKeyInChI1.06 NWFNHJAIYLFGHU-LBPRGKRZSA-N