(E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N-methylbut-2-enamide

C18H17BrF2N2O3 — CID 22050448

IUPAC(E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N-methylbut-2-enamide
SMILESCNC(=O)/C=C/Cn1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C18H17BrF2N2O3/c1-11-8-15(26-10-12-5-6-13(20)9-14(12)21)17(19)18(25)23(11)7-3-4-16(24)22-2/h3-6,8-9H,7,10H2,1-2H3,(H,22,24)/b4-3+
InChIKeyFPFNAKQRKKTVCA-ONEGZZNKSA-N
MW427.25 g/mol
LogP3.08
Rot. Bonds6

About (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N-methylbut-2-enamide

(E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N-methylbut-2-enamide (PubChem CID 22050448) has the molecular formula C18H17BrF2N2O3 and a molecular weight of 427.25 g/mol. Its IUPAC name is (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N-methylbut-2-enamide
PubChem CID22050448
Molecular FormulaC18H17BrF2N2O3
Molecular Weight427.25 g/mol
Exact Mass426.04
IUPAC Name(E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N-methylbut-2-enamide
SMILESCNC(=O)/C=C/Cn1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C18H17BrF2N2O3/c1-11-8-15(26-10-12-5-6-13(20)9-14(12)21)17(19)18(25)23(11)7-3-4-16(24)22-2/h3-6,8-9H,7,10H2,1-2H3,(H,22,24)/b4-3+
InChIKeyFPFNAKQRKKTVCA-ONEGZZNKSA-N
XLogP3.08
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-(aminomethyl)benzyl)-3-bromo-4-(2,4-difluorobenzyloxy)-6-methylpyridin-2(1H)-one
CID 11155124
1-(4-(aminomethyl)benzyl)-3-bromo-4-(2,4-difluorobenzyloxy)-6-methylpyridin-2(1H)-one
CID 11178413
3-bromo-4-(2,4-difluorobenzyloxy)-1-(4-((dimethylamino)methyl)benzyl)-6-methylpyridin-2(1H)-one
CID 22050722
3-bromo-4-(2,4-difluorobenzyloxy)-1-(3-((dimethylamino)methyl)benzyl)-6-methylpyridin-2(1H)-one
CID 22050741
1-(2-(aminomethyl)benzyl)-3-bromo-4-(2,4-difluorobenzyloxy)-6-methylpyridin-2(1H)-one
CID 11396732
4-(4-Fluorobenzyloxy)-1h-pyridin-2-one
CID 22049900
2-(5-((2-fluorobenzyl)oxy)-2-methyl-4-oxopyridin-1(4H)-yl)-N-isopropylacetamide
CID 16852791
N-(2-{3-(benzyloxy)-2-methyl-4-oxopyridin-1(4H)-yl}ethyl)-2-methylprop-2-enamide
CID 134283988
2-(5-((2-fluorobenzyl)oxy)-2-methyl-4-oxopyridin-1(4H)-yl)-N-methylacetamide
CID 16852789
5-[(4-fluorophenyl)methoxy]-4-oxo-N-propyl-1H-pyridine-2-carboxamide
CID 42442739
3-Bromo-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methoxy]pyridin-2-one
CID 11246390
3-Bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(methylaminomethyl)phenyl]methyl]pyridin-2-one
CID 11305453

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N-methylbut-2-enamide?
The IUPAC name of (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N-methylbut-2-enamide (CID 22050448) is (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N-methylbut-2-enamide.
What is the SMILES notation for (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N-methylbut-2-enamide?
The canonical SMILES for (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N-methylbut-2-enamide is CNC(=O)/C=C/Cn1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N-methylbut-2-enamide?
The InChIKey is FPFNAKQRKKTVCA-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H17BrF2N2O3/c1-11-8-15(26-10-12-5-6-13(20)9-14(12)21)17(19)18(25)23(11)7-3-4-16(24)22-2/h3-6,8-9H,7,10H2,1-2H3,(H,22,24)/b4-3+.
What are the key properties of (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N-methylbut-2-enamide?
(E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N-methylbut-2-enamide has a molecular weight of 427.25 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N-methylbut-2-enamide is sourced from PubChem (CID 22050448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).