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

C20H17BrF2N2O2 — CID 22050423

IUPAC1-[4-(aminomethyl)phenyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1ccc(CN)cc1
InChIInChI=1S/C20H17BrF2N2O2/c1-12-8-18(27-11-14-4-5-15(22)9-17(14)23)19(21)20(26)25(12)16-6-2-13(10-24)3-7-16/h2-9H,10-11,24H2,1H3
InChIKeyJAFXDGNFYSNBTC-UHFFFAOYSA-N
MW435.27 g/mol
LogP4.22
Rot. Bonds5

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

1-[4-(aminomethyl)phenyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one (PubChem CID 22050423) has the molecular formula C20H17BrF2N2O2 and a molecular weight of 435.27 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
PubChem CID22050423
Molecular FormulaC20H17BrF2N2O2
Molecular Weight435.27 g/mol
Exact Mass434.04
IUPAC Name1-[4-(aminomethyl)phenyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1ccc(CN)cc1
InChIInChI=1S/C20H17BrF2N2O2/c1-12-8-18(27-11-14-4-5-15(22)9-17(14)23)19(21)20(26)25(12)16-6-2-13(10-24)3-7-16/h2-9H,10-11,24H2,1H3
InChIKeyJAFXDGNFYSNBTC-UHFFFAOYSA-N
XLogP4.22
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 54.22
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]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one (CID 22050423) is 1-[4-(aminomethyl)phenyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one is Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1ccc(CN)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The InChIKey is JAFXDGNFYSNBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF2N2O2/c1-12-8-18(27-11-14-4-5-15(22)9-17(14)23)19(21)20(26)25(12)16-6-2-13(10-24)3-7-16/h2-9H,10-11,24H2,1H3.
What are the key properties of 1-[4-(aminomethyl)phenyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
1-[4-(aminomethyl)phenyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one has a molecular weight of 435.27 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 22050423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).