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SummaryGeometryRelated PDB entries

5B4

Summary
Name:N-(2,5-difluoro-4-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxam ide
Synonyms:ALTIRATINIB ANALOG DP-4157
Formula:C26 H20 F3 N5 O3
Formal charge:0
Formula weight:507.464 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(2,5-difluoro-4-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
OpenEye OEToolkits1.9.2N1'-[2,5-bis(fluoranyl)-4-[2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxy-phenyl]-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c3(c(Oc2cc(c1cn(C)nc1)ncc2)cc(c(c3)NC(C5(C(Nc4ccc(F)cc4)=O)CC5)=O)F)F
InChIInChI1.03InChI=1S/C26H20F3N5O3/c1-34-14-15(13-31-34)21-10-18(6-9-30-21)37-23-12-19(28)22(11-20(23)29)33-25(36)26(7-8-26)24(35)32-17-4-2-16(27)3-5-17/h2-6,9-14H,7-8H2,1H3,(H,32,35)(H,33,36)
InChIKeyInChI1.03YLLMKENFMVEIDG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(cn1)c2cc(Oc3cc(F)c(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)ccn2
SMILESCACTVS3.385Cn1cc(cn1)c2cc(Oc3cc(F)c(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)ccn2
SMILES_CANONICALOpenEye OEToolkits1.9.2Cn1cc(cn1)c2cc(ccn2)Oc3cc(c(cc3F)NC(=O)C4(CC4)C(=O)Nc5ccc(cc5)F)F
SMILESOpenEye OEToolkits1.9.2Cn1cc(cn1)c2cc(ccn2)Oc3cc(c(cc3F)NC(=O)C4(CC4)C(=O)Nc5ccc(cc5)F)F

218853

PDB entries from 2024-04-24

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