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YIY

Summary
Name:(1E)-1-[5-TERT-BUTYL-2-(3-FLUOROPHENYL)-1H-PYRAZOL-3-YLIDENE]-3-(4-PYRIDIN-3-YLOXYPHENYL)UREA
Formula:C25 H24 F N5 O2
Formal charge:0
Formula weight:445.489 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-[(3E)-5-tert-butyl-2-(3-fluorophenyl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-[4-(pyridin-3-yloxy)phenyl]urea
OpenEye OEToolkits1.7.2(1E)-1-[5-tert-butyl-2-(3-fluorophenyl)-1H-pyrazol-3-ylidene]-3-(4-pyridin-3-yloxyphenyl)urea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1cccc(c1)N4C(=N/C(=O)Nc3ccc(Oc2cccnc2)cc3)/C=C(N4)C(C)(C)C
SMILES_CANONICALCACTVS3.370CC(C)(C)C1=CC(=NC(=O)Nc2ccc(Oc3cccnc3)cc2)N(N1)c4cccc(F)c4
SMILESCACTVS3.370CC(C)(C)C1=CC(=NC(=O)Nc2ccc(Oc3cccnc3)cc2)N(N1)c4cccc(F)c4
SMILES_CANONICALOpenEye OEToolkits1.7.2CC(C)(C)C1=C/C(=N\C(=O)Nc2ccc(cc2)Oc3cccnc3)/N(N1)c4cccc(c4)F
SMILESOpenEye OEToolkits1.7.2CC(C)(C)C1=CC(=NC(=O)Nc2ccc(cc2)Oc3cccnc3)N(N1)c4cccc(c4)F
InChIInChI1.03InChI=1S/C25H24FN5O2/c1-25(2,3)22-15-23(31(30-22)19-7-4-6-17(26)14-19)29-24(32)28-18-9-11-20(12-10-18)33-21-8-5-13-27-16-21/h4-16,30H,1-3H3,(H,28,32)/b29-23+
InChIKeyInChI1.03VWGLIDHWYMNSEW-BYNJWEBRSA-N

220113

PDB entries from 2024-05-22

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