YIY

(1E)-1-[5-TERT-BUTYL-2-(3-FLUOROPHENYL)-1H-PYRAZOL-3-YLIDENE]-3-(4-PYRIDIN-3-YLOXYPHENYL)UREA

Created:	2011-05-17
Last modified:	2011-06-04

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1 entries where YIY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	60
Aromatic Bond Count	18

2D diagram of YIY

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Chemical Component Summary
Name	(1E)-1-[5-TERT-BUTYL-2-(3-FLUOROPHENYL)-1H-PYRAZOL-3-YLIDENE]-3-(4-PYRIDIN-3-YLOXYPHENYL)UREA
Systematic Name (OpenEye OEToolkits)	(1E)-1-[5-tert-butyl-2-(3-fluorophenyl)-1H-pyrazol-3-ylidene]-3-(4-pyridin-3-yloxyphenyl)urea
Formula	C₂₅ H₂₄ F N₅ O₂
Molecular Weight	445.489
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(c1)N4C(=N/C(=O)Nc3ccc(Oc2cccnc2)cc3)/C=C(N4)C(C)(C)C
SMILES	CACTVS	3.370	CC(C)(C)C1=CC(=NC(=O)Nc2ccc(Oc3cccnc3)cc2)N(N1)c4cccc(F)c4
SMILES	OpenEye OEToolkits	1.7.2	CC(C)(C)C1=CC(=NC(=O)Nc2ccc(cc2)Oc3cccnc3)N(N1)c4cccc(c4)F
Canonical SMILES	CACTVS	3.370	CC(C)(C)C1=CC(=NC(=O)Nc2ccc(Oc3cccnc3)cc2)N(N1)c4cccc(F)c4
Canonical SMILES	OpenEye OEToolkits	1.7.2	CC(C)(C)C1=C/C(=N\C(=O)Nc2ccc(cc2)Oc3cccnc3)/N(N1)c4cccc(c4)F
InChI	InChI	1.03	InChI=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+
InChIKey	InChI	1.03	VWGLIDHWYMNSEW-BYNJWEBRSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.