3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(2-hydroxyethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one

C23H23BrF2N2O3 — CID 22050789

IUPAC3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(2-hydroxyethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(CNCCO)c1
InChIInChI=1S/C23H23BrF2N2O3/c1-15-9-21(31-14-18-5-6-19(25)11-20(18)26)22(24)23(30)28(15)13-17-4-2-3-16(10-17)12-27-7-8-29/h2-6,9-11,27,29H,7-8,12-14H2,1H3
InChIKeyRHIYYOQCRBLTAF-UHFFFAOYSA-N
MW493.35 g/mol
LogP3.91
Rot. Bonds9

About 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(2-hydroxyethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one

3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(2-hydroxyethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one (PubChem CID 22050789) has the molecular formula C23H23BrF2N2O3 and a molecular weight of 493.35 g/mol. Its IUPAC name is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(2-hydroxyethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(2-hydroxyethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one
PubChem CID22050789
Molecular FormulaC23H23BrF2N2O3
Molecular Weight493.35 g/mol
Exact Mass492.09
IUPAC Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(2-hydroxyethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(CNCCO)c1
InChIInChI=1S/C23H23BrF2N2O3/c1-15-9-21(31-14-18-5-6-19(25)11-20(18)26)22(24)23(30)28(15)13-17-4-2-3-16(10-17)12-27-7-8-29/h2-6,9-11,27,29H,7-8,12-14H2,1H3
InChIKeyRHIYYOQCRBLTAF-UHFFFAOYSA-N
XLogP3.91
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]phenyl]methyl]-2-methoxyacetamide
CID 22050071
1-[(3-aminophenyl)methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 22050290
3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzamide
CID 11431185
3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(pyridin-4-ylmethyl)pyridin-2-one
CID 10194628
4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 11270757
3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[3-(hydroxymethyl)phenyl]-6-methylpyridin-2-one
CID 22051017
2-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 11430712
3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyridin-2-one
CID 22050971
3-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 22051169
[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-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one
CID 21035321
3-[[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-N,N-dimethylbenzamide
CID 21035310

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(2-hydroxyethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one?
The IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(2-hydroxyethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one (CID 22050789) is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(2-hydroxyethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one.
What is the SMILES notation for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(2-hydroxyethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one?
The canonical SMILES for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(2-hydroxyethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one is Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(CNCCO)c1.
What is the InChIKey of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(2-hydroxyethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one?
The InChIKey is RHIYYOQCRBLTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF2N2O3/c1-15-9-21(31-14-18-5-6-19(25)11-20(18)26)22(24)23(30)28(15)13-17-4-2-3-16(10-17)12-27-7-8-29/h2-6,9-11,27,29H,7-8,12-14H2,1H3.
What are the key properties of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(2-hydroxyethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one?
3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(2-hydroxyethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one has a molecular weight of 493.35 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(2-hydroxyethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one is sourced from PubChem (CID 22050789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).