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

C20H17BrF2N2O2 — CID 11305095

IUPAC1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
SMILESNCc1cccc(Cn2ccc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C20H17BrF2N2O2/c21-19-18(27-12-15-4-5-16(22)9-17(15)23)6-7-25(20(19)26)11-14-3-1-2-13(8-14)10-24/h1-9H,10-12,24H2
InChIKeyOHRGWQIDGYOTBK-UHFFFAOYSA-N
MW435.27 g/mol
LogP3.97
Rot. Bonds6

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

1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one (PubChem CID 11305095) has the molecular formula C20H17BrF2N2O2 and a molecular weight of 435.27 g/mol. Its IUPAC name is 1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one.

Molecular Properties

Compound Name1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
PubChem CID11305095
Molecular FormulaC20H17BrF2N2O2
Molecular Weight435.27 g/mol
Exact Mass434.04
IUPAC Name1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
SMILESNCc1cccc(Cn2ccc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C20H17BrF2N2O2/c21-19-18(27-12-15-4-5-16(22)9-17(15)23)6-7-25(20(19)26)11-14-3-1-2-13(8-14)10-24/h1-9H,10-12,24H2
InChIKeyOHRGWQIDGYOTBK-UHFFFAOYSA-N
XLogP3.97
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
The IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one (CID 11305095) is 1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one.
What is the SMILES notation for 1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
The canonical SMILES for 1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one is NCc1cccc(Cn2ccc(OCc3ccc(F)cc3F)c(Br)c2=O)c1.
What is the InChIKey of 1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
The InChIKey is OHRGWQIDGYOTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF2N2O2/c21-19-18(27-12-15-4-5-16(22)9-17(15)23)6-7-25(20(19)26)11-14-3-1-2-13(8-14)10-24/h1-9H,10-12,24H2.
What are the key properties of 1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one has a molecular weight of 435.27 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one is sourced from PubChem (CID 11305095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).