4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile

C21H15BrF2N2O2 — CID 11270757

IUPAC4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C21H15BrF2N2O2/c1-13-8-19(28-12-16-6-7-17(23)9-18(16)24)20(22)21(27)26(13)11-15-4-2-14(10-25)3-5-15/h2-9H,11-12H2,1H3
InChIKeyVCPUBNUGXTXHRJ-UHFFFAOYSA-N
MW445.26 g/mol
LogP4.70
Rot. Bonds5

About 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile

4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile (PubChem CID 11270757) has the molecular formula C21H15BrF2N2O2 and a molecular weight of 445.26 g/mol. Its IUPAC name is 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile
PubChem CID11270757
Molecular FormulaC21H15BrF2N2O2
Molecular Weight445.26 g/mol
Exact Mass444.03
IUPAC Name4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C21H15BrF2N2O2/c1-13-8-19(28-12-16-6-7-17(23)9-18(16)24)20(22)21(27)26(13)11-15-4-2-14(10-25)3-5-15/h2-9H,11-12H2,1H3
InChIKeyVCPUBNUGXTXHRJ-UHFFFAOYSA-N
XLogP4.70
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.26
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(pyridin-4-ylmethyl)pyridin-2-one
CID 10194628
2-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 11430712
1-[(3-aminophenyl)methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 22050290
3-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 22051169
3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyridin-2-one
CID 22050971
3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzamide
CID 11431185
[1-[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]anilino]-1-oxopropan-2-yl] acetate
CID 21035288
3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(2-hydroxyethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one
CID 22050789
3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one
CID 21035321
N-[[3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]phenyl]methyl]-2-methoxyacetamide
CID 22050071
1-(2H-azepin-4-ylmethyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 142275075
3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[5-(2-nitrosopropan-2-yl)pyrazin-2-yl]methyl]pyridin-2-one
CID 147300437

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile?
The IUPAC name of 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile (CID 11270757) is 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile is Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile?
The InChIKey is VCPUBNUGXTXHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF2N2O2/c1-13-8-19(28-12-16-6-7-17(23)9-18(16)24)20(22)21(27)26(13)11-15-4-2-14(10-25)3-5-15/h2-9H,11-12H2,1H3.
What are the key properties of 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile?
4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile has a molecular weight of 445.26 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile is sourced from PubChem (CID 11270757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).