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

C21H15BrF2N2O2 — CID 11442171

IUPAC3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C#N)c1
InChIInChI=1S/C21H15BrF2N2O2/c1-13-7-19(28-12-16-5-6-17(23)9-18(16)24)20(22)21(27)26(13)11-15-4-2-3-14(8-15)10-25/h2-9H,11-12H2,1H3
InChIKeyBZZUVLCCDXIIPE-UHFFFAOYSA-N
MW445.26 g/mol
LogP4.70
Rot. Bonds5

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

3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile (PubChem CID 11442171) has the molecular formula C21H15BrF2N2O2 and a molecular weight of 445.26 g/mol. Its IUPAC name is 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile
PubChem CID11442171
Molecular FormulaC21H15BrF2N2O2
Molecular Weight445.26 g/mol
Exact Mass444.03
IUPAC Name3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C#N)c1
InChIInChI=1S/C21H15BrF2N2O2/c1-13-7-19(28-12-16-5-6-17(23)9-18(16)24)20(22)21(27)26(13)11-15-4-2-3-14(8-15)10-25/h2-9H,11-12H2,1H3
InChIKeyBZZUVLCCDXIIPE-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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Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile?
The IUPAC name of 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile (CID 11442171) is 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile is Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile?
The InChIKey is BZZUVLCCDXIIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF2N2O2/c1-13-7-19(28-12-16-5-6-17(23)9-18(16)24)20(22)21(27)26(13)11-15-4-2-3-14(8-15)10-25/h2-9H,11-12H2,1H3.
What are the key properties of 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile?
3-[[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 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile is sourced from PubChem (CID 11442171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).