NE3

6-{4-[(4-cyclopropyl-3-fluorophenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile

Created:	2022-04-01
Last modified:	2023-03-29

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1 entries where NE3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	12

2D diagram of NE3

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Chemical Component Summary
Name	6-{4-[(4-cyclopropyl-3-fluorophenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile
Systematic Name (OpenEye OEToolkits)	6-[4-[2-(4-cyclopropyl-3-fluoranyl-phenyl)ethanoyl]piperazin-1-yl]pyridazine-3-carbonitrile
Formula	C₂₀ H₂₀ F N₅ O
Molecular Weight	365.404
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Cc1ccc(C2CC2)c(F)c1)N1CCN(CC1)c1ccc(C#N)nn1
SMILES	CACTVS	3.385	Fc1cc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)ccc1C4CC4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)F)C4CC4
Canonical SMILES	CACTVS	3.385	Fc1cc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)ccc1C4CC4
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)F)C4CC4
InChI	InChI	1.03	InChI=1S/C20H20FN5O/c21-18-11-14(1-5-17(18)15-2-3-15)12-20(27)26-9-7-25(8-10-26)19-6-4-16(13-22)23-24-19/h1,4-6,11,15H,2-3,7-10,12H2
InChIKey	InChI	1.03	SDZXVXWCRYXAOH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	142616879

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.