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JR5

Summary
Name:(2~{S})-1-(4-fluorophenyl)sulfonyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)pyrrolidine-2-carboxamide
Formula:C18 H21 F N4 O3 S
Formal charge:0
Formula weight:392.448 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6(2~{S})-1-(4-fluorophenyl)sulfonyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)pyrrolidine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C18H21FN4O3S/c1-22-17(14-4-2-5-15(14)21-22)20-18(24)16-6-3-11-23(16)27(25,26)13-9-7-12(19)8-10-13/h7-10,16H,2-6,11H2,1H3,(H,20,24)/t16-/m0/s1
InChIKeyInChI1.03ZYGWHQCDHVLXGI-INIZCTEOSA-N
SMILES_CANONICALCACTVS3.385Cn1nc2CCCc2c1NC(=O)[C@@H]3CCCN3[S](=O)(=O)c4ccc(F)cc4
SMILESCACTVS3.385Cn1nc2CCCc2c1NC(=O)[CH]3CCCN3[S](=O)(=O)c4ccc(F)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.6Cn1c(c2c(n1)CCC2)NC(=O)[C@@H]3CCCN3S(=O)(=O)c4ccc(cc4)F
SMILESOpenEye OEToolkits2.0.6Cn1c(c2c(n1)CCC2)NC(=O)C3CCCN3S(=O)(=O)c4ccc(cc4)F

218853

PDB entries from 2024-04-24

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