3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(methylaminomethyl)phenyl]methyl]pyridin-2-one

C21H19BrF2N2O2 — CID 11305453

IUPAC3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(methylaminomethyl)phenyl]methyl]pyridin-2-one
SMILESCNCc1cccc(Cn2ccc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C21H19BrF2N2O2/c1-25-11-14-3-2-4-15(9-14)12-26-8-7-19(20(22)21(26)27)28-13-16-5-6-17(23)10-18(16)24/h2-10,25H,11-13H2,1H3
InChIKeyIDCZHNCTHXXGQT-UHFFFAOYSA-N
MW449.30 g/mol
LogP4.24
Rot. Bonds7

About 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(methylaminomethyl)phenyl]methyl]pyridin-2-one

3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(methylaminomethyl)phenyl]methyl]pyridin-2-one (PubChem CID 11305453) has the molecular formula C21H19BrF2N2O2 and a molecular weight of 449.30 g/mol. Its IUPAC name is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(methylaminomethyl)phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(methylaminomethyl)phenyl]methyl]pyridin-2-one
PubChem CID11305453
Molecular FormulaC21H19BrF2N2O2
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(methylaminomethyl)phenyl]methyl]pyridin-2-one
SMILESCNCc1cccc(Cn2ccc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C21H19BrF2N2O2/c1-25-11-14-3-2-4-15(9-14)12-26-8-7-19(20(22)21(26)27)28-13-16-5-6-17(23)10-18(16)24/h2-10,25H,11-13H2,1H3
InChIKeyIDCZHNCTHXXGQT-UHFFFAOYSA-N
XLogP4.24
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(methylaminomethyl)phenyl]methyl]pyridin-2-one?
The IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(methylaminomethyl)phenyl]methyl]pyridin-2-one (CID 11305453) is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(methylaminomethyl)phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(methylaminomethyl)phenyl]methyl]pyridin-2-one?
The canonical SMILES for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(methylaminomethyl)phenyl]methyl]pyridin-2-one is CNCc1cccc(Cn2ccc(OCc3ccc(F)cc3F)c(Br)c2=O)c1.
What is the InChIKey of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(methylaminomethyl)phenyl]methyl]pyridin-2-one?
The InChIKey is IDCZHNCTHXXGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF2N2O2/c1-25-11-14-3-2-4-15(9-14)12-26-8-7-19(20(22)21(26)27)28-13-16-5-6-17(23)10-18(16)24/h2-10,25H,11-13H2,1H3.
What are the key properties of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(methylaminomethyl)phenyl]methyl]pyridin-2-one?
3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(methylaminomethyl)phenyl]methyl]pyridin-2-one has a molecular weight of 449.30 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(methylaminomethyl)phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 11305453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).