3-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one

C19H15BrClF2N3O2 — CID 22051169

IUPAC3-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(CCl)cn1
InChIInChI=1S/C19H15BrClF2N3O2/c1-11-4-17(28-10-12-2-3-13(22)5-16(12)23)18(20)19(27)26(11)9-15-8-24-14(6-21)7-25-15/h2-5,7-8H,6,9-10H2,1H3
InChIKeyYYWRKEQKRIJDBF-UHFFFAOYSA-N
MW470.70 g/mol
LogP4.35
Rot. Bonds6

About 3-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one

3-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one (PubChem CID 22051169) has the molecular formula C19H15BrClF2N3O2 and a molecular weight of 470.70 g/mol. Its IUPAC name is 3-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
PubChem CID22051169
Molecular FormulaC19H15BrClF2N3O2
Molecular Weight470.70 g/mol
Exact Mass469.00
IUPAC Name3-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(CCl)cn1
InChIInChI=1S/C19H15BrClF2N3O2/c1-11-4-17(28-10-12-2-3-13(22)5-16(12)23)18(20)19(27)26(11)9-15-8-24-14(6-21)7-25-15/h2-5,7-8H,6,9-10H2,1H3
InChIKeyYYWRKEQKRIJDBF-UHFFFAOYSA-N
XLogP4.35
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.70
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one
CID 21035321
3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[5-(2-nitrosopropan-2-yl)pyrazin-2-yl]methyl]pyridin-2-one
CID 147300437
[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl] N-methylcarbamate
CID 90990490
3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(pyridin-4-ylmethyl)pyridin-2-one
CID 10194628
methyl N-[2-[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]ethyl]-N-methylcarbamate
CID 142275138
2-[[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate
CID 87660359
4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 11270757
[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrimidin-2-yl]methanesulfinic acid
CID 138521393
1-[(3-aminophenyl)methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 22050290
2-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 11430712
1-(2H-azepin-4-ylmethyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 142275075
3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzamide
CID 11431185

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The IUPAC name of 3-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one (CID 22051169) is 3-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 3-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The canonical SMILES for 3-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one is Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(CCl)cn1.
What is the InChIKey of 3-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The InChIKey is YYWRKEQKRIJDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClF2N3O2/c1-11-4-17(28-10-12-2-3-13(22)5-16(12)23)18(20)19(27)26(11)9-15-8-24-14(6-21)7-25-15/h2-5,7-8H,6,9-10H2,1H3.
What are the key properties of 3-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
3-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one has a molecular weight of 470.70 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 22051169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).