2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]benzonitrile

C21H15BrF2N2O2 — CID 91121446

IUPAC2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]benzonitrile
SMILESCc1[nH]c(=O)c(Br)c(OCc2ccc(F)cc2F)c1Cc1ccccc1C#N
InChIInChI=1S/C21H15BrF2N2O2/c1-12-17(8-13-4-2-3-5-14(13)10-25)20(19(22)21(27)26-12)28-11-15-6-7-16(23)9-18(15)24/h2-7,9H,8,11H2,1H3,(H,26,27)
InChIKeyZZTOCOFIGZKYBR-UHFFFAOYSA-N
MW445.26 g/mol
LogP4.77
Rot. Bonds5

About 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]benzonitrile

2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]benzonitrile (PubChem CID 91121446) has the molecular formula C21H15BrF2N2O2 and a molecular weight of 445.26 g/mol. Its IUPAC name is 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]benzonitrile
PubChem CID91121446
Molecular FormulaC21H15BrF2N2O2
Molecular Weight445.26 g/mol
Exact Mass444.03
IUPAC Name2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]benzonitrile
SMILESCc1[nH]c(=O)c(Br)c(OCc2ccc(F)cc2F)c1Cc1ccccc1C#N
InChIInChI=1S/C21H15BrF2N2O2/c1-12-17(8-13-4-2-3-5-14(13)10-25)20(19(22)21(27)26-12)28-11-15-6-7-16(23)9-18(15)24/h2-7,9H,8,11H2,1H3,(H,26,27)
InChIKeyZZTOCOFIGZKYBR-UHFFFAOYSA-N
XLogP4.77
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.26
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 11430712
CID 11430712
CID 22050429
CID 22050429
CID 69265957
CID 69265957
CID 69791740
CID 69791740
CID 69791749
CID 69791749
CID 69791813
CID 69791813
CID 69791861
CID 69791861
CID 69792026
CID 69792026
CID 69792141
CID 69792141
CID 69792397
CID 69792397
CID 69792623
CID 69792623
CID 69792905
CID 69792905

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]benzonitrile (CID 91121446) is 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]benzonitrile is Cc1[nH]c(=O)c(Br)c(OCc2ccc(F)cc2F)c1Cc1ccccc1C#N.
What is the InChIKey of 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]benzonitrile?
The InChIKey is ZZTOCOFIGZKYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF2N2O2/c1-12-17(8-13-4-2-3-5-14(13)10-25)20(19(22)21(27)26-12)28-11-15-6-7-16(23)9-18(15)24/h2-7,9H,8,11H2,1H3,(H,26,27).
What are the key properties of 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]benzonitrile?
2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]benzonitrile has a molecular weight of 445.26 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 91121446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).