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Summary
Name:2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide
Formula:C17 H11 Cl2 F N4 O2
Formal charge:0
Formula weight:393.199 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide
OpenEye OEToolkits1.7.62,6-bis(chloranyl)-4-cyano-N-[2-[[(1R,2R)-2-fluoranylcyclopropyl]carbonylamino]pyridin-4-yl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cc(C#N)cc2Cl)C3CC3F
InChIInChI1.03InChI=1S/C17H11Cl2FN4O2/c18-11-3-8(7-21)4-12(19)15(11)17(26)23-9-1-2-22-14(5-9)24-16(25)10-6-13(10)20/h1-5,10,13H,6H2,(H2,22,23,24,25,26)/t10-,13+/m0/s1
InChIKeyInChI1.03TZBYGJGLZFYXII-GXFFZTMASA-N
SMILES_CANONICALCACTVS3.370F[C@@H]1C[C@@H]1C(=O)Nc2cc(NC(=O)c3c(Cl)cc(cc3Cl)C#N)ccn2
SMILESCACTVS3.370F[CH]1C[CH]1C(=O)Nc2cc(NC(=O)c3c(Cl)cc(cc3Cl)C#N)ccn2
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cnc(cc1NC(=O)c2c(cc(cc2Cl)C#N)Cl)NC(=O)[C@H]3C[C@H]3F
SMILESOpenEye OEToolkits1.7.6c1cnc(cc1NC(=O)c2c(cc(cc2Cl)C#N)Cl)NC(=O)C3CC3F

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PDB entries from 2024-03-27

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