3-bromo-5-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one

C21H14BrF2NO — CID 44527684

IUPAC3-bromo-5-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(C#Cc3ccc(F)cc3F)cc2)c(=O)c1Br
InChIInChI=1S/C21H14BrF2NO/c1-12-19(21(26)20(22)13(2)25-12)16-7-4-14(5-8-16)3-6-15-9-10-17(23)11-18(15)24/h4-5,7-11H,1-2H3,(H,25,26)
InChIKeyANCIQLKVBVNXAK-UHFFFAOYSA-N
MW414.25 g/mol
LogP5.10
Rot. Bonds1

About 3-bromo-5-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one

3-bromo-5-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one (PubChem CID 44527684) has the molecular formula C21H14BrF2NO and a molecular weight of 414.25 g/mol. Its IUPAC name is 3-bromo-5-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-bromo-5-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one
PubChem CID44527684
Molecular FormulaC21H14BrF2NO
Molecular Weight414.25 g/mol
Exact Mass413.02
IUPAC Name3-bromo-5-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(C#Cc3ccc(F)cc3F)cc2)c(=O)c1Br
InChIInChI=1S/C21H14BrF2NO/c1-12-19(21(26)20(22)13(2)25-12)16-7-4-14(5-8-16)3-6-15-9-10-17(23)11-18(15)24/h4-5,7-11H,1-2H3,(H,25,26)
InChIKeyANCIQLKVBVNXAK-UHFFFAOYSA-N
XLogP5.10
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.25
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-bromo-5-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-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 3-bromo-5-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one?
The IUPAC name of 3-bromo-5-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one (CID 44527684) is 3-bromo-5-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 3-bromo-5-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 3-bromo-5-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one is Cc1[nH]c(C)c(-c2ccc(C#Cc3ccc(F)cc3F)cc2)c(=O)c1Br.
What is the InChIKey of 3-bromo-5-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one?
The InChIKey is ANCIQLKVBVNXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF2NO/c1-12-19(21(26)20(22)13(2)25-12)16-7-4-14(5-8-16)3-6-15-9-10-17(23)11-18(15)24/h4-5,7-11H,1-2H3,(H,25,26).
What are the key properties of 3-bromo-5-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one?
3-bromo-5-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one has a molecular weight of 414.25 g/mol, XLogP of 5.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 44527684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).