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

C21H19BrF2N2O2 — CID 11178413

IUPAC1-[[4-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CN)cc1
InChIInChI=1S/C21H19BrF2N2O2/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,10-12,25H2,1H3
InChIKeyNWWGASAIFNYQIF-UHFFFAOYSA-N
MW449.30 g/mol
LogP4.28
Rot. Bonds6

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

1-[[4-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one (PubChem CID 11178413) has the molecular formula C21H19BrF2N2O2 and a molecular weight of 449.30 g/mol. Its IUPAC name is 1-[[4-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[[4-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
PubChem CID11178413
Molecular FormulaC21H19BrF2N2O2
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC Name1-[[4-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CN)cc1
InChIInChI=1S/C21H19BrF2N2O2/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,10-12,25H2,1H3
InChIKeyNWWGASAIFNYQIF-UHFFFAOYSA-N
XLogP4.28
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one (CID 11178413) is 1-[[4-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[[4-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The canonical SMILES for 1-[[4-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one is Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CN)cc1.
What is the InChIKey of 1-[[4-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The InChIKey is NWWGASAIFNYQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF2N2O2/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,10-12,25H2,1H3.
What are the key properties of 1-[[4-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
1-[[4-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one has a molecular weight of 449.30 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 11178413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).