ethyl 2-[[3-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate

C22H19F4N3O6 — CID 139914652

IUPACethyl 2-[[3-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate
SMILESCCOC(=O)COc1ncccc1Oc1cc(N2C(=O)C=C(C(F)(F)F)C(C)C2=O)c(F)cc1N
InChIInChI=1S/C22H19F4N3O6/c1-3-33-19(31)10-34-20-16(5-4-6-28-20)35-17-9-15(13(23)8-14(17)27)29-18(30)7-12(22(24,25)26)11(2)21(29)32/h4-9,11H,3,10,27H2,1-2H3
InChIKeyOSLAQQWZFYGYMF-UHFFFAOYSA-N
MW497.40 g/mol
LogP3.54
Rot. Bonds7

About ethyl 2-[[3-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate

ethyl 2-[[3-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate (PubChem CID 139914652) has the molecular formula C22H19F4N3O6 and a molecular weight of 497.40 g/mol. Its IUPAC name is ethyl 2-[[3-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate
PubChem CID139914652
Molecular FormulaC22H19F4N3O6
Molecular Weight497.40 g/mol
Exact Mass497.12
IUPAC Nameethyl 2-[[3-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate
SMILESCCOC(=O)COc1ncccc1Oc1cc(N2C(=O)C=C(C(F)(F)F)C(C)C2=O)c(F)cc1N
InChIInChI=1S/C22H19F4N3O6/c1-3-33-19(31)10-34-20-16(5-4-6-28-20)35-17-9-15(13(23)8-14(17)27)29-18(30)7-12(22(24,25)26)11(2)21(29)32/h4-9,11H,3,10,27H2,1-2H3
InChIKeyOSLAQQWZFYGYMF-UHFFFAOYSA-N
XLogP3.54
TPSA121.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 2-[[3-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate with MolForge

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Related Compounds

ethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane
CID 174637798
ethyl 2-[[3-[2-chloro-5-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
CID 149136269
ethyl 2-[[3-[2-chloro-4-fluoro-5-[4-(2-fluoropropan-2-yl)-3-methyl-2,6-dioxopyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate
CID 167098302
methyl 2-[[3-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methyl 2-[[3-[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluoro-2-nitrophenoxy]-2-pyridinyl]oxy]acetate
CID 91230381
ethyl 2-[[3-[2-chloro-5-[[4-[4-chloro-5-[[2-(2-ethoxy-2-oxoethoxy)-3-pyridinyl]oxy]-2-fluoroanilino]-1,1,1-trifluoro-4-oxobut-2-en-2-yl]amino]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
CID 138725936
methyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate
CID 91378493
8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;ethyl 2-[2-chloro-4-fluoro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenoxy]acetate
CID 161452850
methyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
CID 18619210
CID 158665814
CID 158665814
3-[4-chloro-2-fluoro-5-[[2-(2-oxopropoxy)-3-pyridinyl]oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 123207843
methyl 2-[[3-(2-chloro-4-fluoro-5-methylphenoxy)-2-pyridinyl]oxy]acetate
CID 138664444
3-[2-fluoro-4-methyl-5-[(2-propoxy-3-pyridinyl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 153426095

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate?
The IUPAC name of ethyl 2-[[3-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate (CID 139914652) is ethyl 2-[[3-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[3-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate?
The canonical SMILES for ethyl 2-[[3-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate is CCOC(=O)COc1ncccc1Oc1cc(N2C(=O)C=C(C(F)(F)F)C(C)C2=O)c(F)cc1N.
What is the InChIKey of ethyl 2-[[3-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate?
The InChIKey is OSLAQQWZFYGYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O6/c1-3-33-19(31)10-34-20-16(5-4-6-28-20)35-17-9-15(13(23)8-14(17)27)29-18(30)7-12(22(24,25)26)11(2)21(29)32/h4-9,11H,3,10,27H2,1-2H3.
What are the key properties of ethyl 2-[[3-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate?
ethyl 2-[[3-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate has a molecular weight of 497.40 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate is sourced from PubChem (CID 139914652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).