9WK

4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide

Created:	2017-07-19
Last modified:	2018-02-14

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1 entries where 9WK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	17

2D diagram of 9WK

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Chemical Component Summary
Name	4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide
Systematic Name (OpenEye OEToolkits)	4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide
Formula	C₁₉ H₁₈ Cl F N₄ O
Molecular Weight	372.824
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1cc(N)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3Cl)n1
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(n(n1)Cc2ccc(cc2)C(=O)NCc3ccc(cc3Cl)F)N
Canonical SMILES	CACTVS	3.385	Cc1cc(N)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3Cl)n1
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(n(n1)Cc2ccc(cc2)C(=O)NCc3ccc(cc3Cl)F)N
InChI	InChI	1.03	InChI=1S/C19H18ClFN4O/c1-12-8-18(22)25(24-12)11-13-2-4-14(5-3-13)19(26)23-10-15-6-7-16(21)9-17(15)20/h2-9H,10-11,22H2,1H3,(H,23,26)
InChIKey	InChI	1.03	HOVSFDUYYXXWGJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	132274759

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.