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9WH

Summary
Name:5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
Formula:C17 H16 Cl F N8 S
Formal charge:0
Formula weight:418.879 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.65-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C17H16ClFN8S/c1-10-7-14(20)27(24-10)9-16-22-23-17(28-16)21-15-5-6-26(25-15)8-11-12(18)3-2-4-13(11)19/h2-7H,8-9,20H2,1H3,(H,21,23,25)
InChIKeyInChI1.03ZALOIVVPVGDBJF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(N)n(Cc2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2)n1
SMILESCACTVS3.385Cc1cc(N)n(Cc2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2)n1
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc(n(n1)Cc2nnc(s2)Nc3ccn(n3)Cc4c(cccc4Cl)F)N
SMILESOpenEye OEToolkits2.0.6Cc1cc(n(n1)Cc2nnc(s2)Nc3ccn(n3)Cc4c(cccc4Cl)F)N

218500

PDB entries from 2024-04-17

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