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

C20H16BrF3N2O2 — CID 11419627

IUPAC1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
SMILESNCc1cccc(Cn2ccc(OCc3ccc(F)cc3F)c(Br)c2=O)c1F
InChIInChI=1S/C20H16BrF3N2O2/c21-18-17(28-11-14-4-5-15(22)8-16(14)23)6-7-26(20(18)27)10-13-3-1-2-12(9-25)19(13)24/h1-8H,9-11,25H2
InChIKeyVJXVBBWCFBQNQM-UHFFFAOYSA-N
MW453.26 g/mol
LogP4.11
Rot. Bonds6

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

1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one (PubChem CID 11419627) has the molecular formula C20H16BrF3N2O2 and a molecular weight of 453.26 g/mol. Its IUPAC name is 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one.

Molecular Properties

Compound Name1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
PubChem CID11419627
Molecular FormulaC20H16BrF3N2O2
Molecular Weight453.26 g/mol
Exact Mass452.03
IUPAC Name1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
SMILESNCc1cccc(Cn2ccc(OCc3ccc(F)cc3F)c(Br)c2=O)c1F
InChIInChI=1S/C20H16BrF3N2O2/c21-18-17(28-11-14-4-5-15(22)8-16(14)23)6-7-26(20(18)27)10-13-3-1-2-12(9-25)19(13)24/h1-8H,9-11,25H2
InChIKeyVJXVBBWCFBQNQM-UHFFFAOYSA-N
XLogP4.11
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.26
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[3-(aminomethyl)-2-fluorophenyl]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)-2-fluorophenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
The IUPAC name of 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one (CID 11419627) is 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one.
What is the SMILES notation for 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
The canonical SMILES for 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one is NCc1cccc(Cn2ccc(OCc3ccc(F)cc3F)c(Br)c2=O)c1F.
What is the InChIKey of 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
The InChIKey is VJXVBBWCFBQNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N2O2/c21-18-17(28-11-14-4-5-15(22)8-16(14)23)6-7-26(20(18)27)10-13-3-1-2-12(9-25)19(13)24/h1-8H,9-11,25H2.
What are the key properties of 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one has a molecular weight of 453.26 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one is sourced from PubChem (CID 11419627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).