NT5

[(2~{R},5~{R})-5-[(5-fluoranylpyridin-2-yl)oxymethyl]-2-methyl-piperidin-1-yl]-(5-methyl-2-pyrimidin-2-yl-phenyl)methanone

Created:	2019-12-12
Last modified:	2020-01-01

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1 entries where NT5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	2
Bond Count	59
Aromatic Bond Count	18

2D diagram of NT5

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Chemical Component Summary
Name	[(2~{R},5~{R})-5-[(5-fluoranylpyridin-2-yl)oxymethyl]-2-methyl-piperidin-1-yl]-(5-methyl-2-pyrimidin-2-yl-phenyl)methanone
Systematic Name (OpenEye OEToolkits)	[(2~{R},5~{R})-5-[(5-fluoranylpyridin-2-yl)oxymethyl]-2-methyl-piperidin-1-yl]-(5-methyl-2-pyrimidin-2-yl-phenyl)methanone
Formula	C₂₄ H₂₅ F N₄ O₂
Molecular Weight	420.479
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH]1CC[CH](COc2ccc(F)cn2)CN1C(=O)c3cc(C)ccc3c4ncccn4
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)C(=O)N2CC(CCC2C)COc3ccc(cn3)F)c4ncccn4
Canonical SMILES	CACTVS	3.385	C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)ccc3c4ncccn4
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)C(=O)N2C[C@@H](CC[C@H]2C)COc3ccc(cn3)F)c4ncccn4
InChI	InChI	1.03	InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
InChIKey	InChI	1.03	NPFDWHQSDBWQLH-QZTJIDSGSA-N

Drug Info: DrugBank

DrugBank ID	DB12158
Name	Filorexant
Groups	investigational
Description	Filorexant has been used in trials studying the prevention and treatment of Migraine, Headache, Polysomnography, Diabetic Neuropathy, Painful, and Major Depressive Disorder, Recurrent.
Synonyms	Filorexant
CAS number	1088991-73-4

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2107822
PubChem	25128145
ChEMBL	CHEMBL2107822
CCDC/CSD	VATBID

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.