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SummaryGeometryRelated PDB entries

PQA

Summary
Name:[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE
Formula:C21 H21 F N4 O2
Formal charge:0
Formula weight:380.415 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl][3-(piperidin-4-yloxy)phenyl]methanone
OpenEye OEToolkits1.5.0[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-piperidin-4-yloxyphenyl)methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Fc1ccc(cc1)n2ncc(c2N)C(=O)c4cc(OC3CCNCC3)ccc4
SMILES_CANONICALCACTVS3.341Nc1n(ncc1C(=O)c2cccc(OC3CCNCC3)c2)c4ccc(F)cc4
SMILESCACTVS3.341Nc1n(ncc1C(=O)c2cccc(OC3CCNCC3)c2)c4ccc(F)cc4
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(cc(c1)OC2CCNCC2)C(=O)c3cnn(c3N)c4ccc(cc4)F
SMILESOpenEye OEToolkits1.5.0c1cc(cc(c1)OC2CCNCC2)C(=O)c3cnn(c3N)c4ccc(cc4)F
InChIInChI1.03InChI=1S/C21H21FN4O2/c22-15-4-6-16(7-5-15)26-21(23)19(13-25-26)20(27)14-2-1-3-18(12-14)28-17-8-10-24-11-9-17/h1-7,12-13,17,24H,8-11,23H2
InChIKeyInChI1.03QKZZJXRGCHXIAI-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

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