1-(6-bromo-5-fluoro-2-pyridinyl)-2-[4-(3,5-dimethylcyclohexen-1-yl)-3-pyridinyl]ethanone

C20H20BrFN2O — CID 149204259

IUPAC1-(6-bromo-5-fluoro-2-pyridinyl)-2-[4-(3,5-dimethylcyclohexen-1-yl)-3-pyridinyl]ethanone
SMILESCC1C=C(c2ccncc2CC(=O)c2ccc(F)c(Br)n2)CC(C)C1
InChIInChI=1S/C20H20BrFN2O/c1-12-7-13(2)9-14(8-12)16-5-6-23-11-15(16)10-19(25)18-4-3-17(22)20(21)24-18/h3-6,8,11-13H,7,9-10H2,1-2H3
InChIKeyXFHGGFHGEZGYNZ-UHFFFAOYSA-N
MW403.30 g/mol
LogP5.25
Rot. Bonds4

About 1-(6-bromo-5-fluoro-2-pyridinyl)-2-[4-(3,5-dimethylcyclohexen-1-yl)-3-pyridinyl]ethanone

1-(6-bromo-5-fluoro-2-pyridinyl)-2-[4-(3,5-dimethylcyclohexen-1-yl)-3-pyridinyl]ethanone (PubChem CID 149204259) has the molecular formula C20H20BrFN2O and a molecular weight of 403.30 g/mol. Its IUPAC name is 1-(6-bromo-5-fluoro-2-pyridinyl)-2-[4-(3,5-dimethylcyclohexen-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(6-bromo-5-fluoro-2-pyridinyl)-2-[4-(3,5-dimethylcyclohexen-1-yl)-3-pyridinyl]ethanone
PubChem CID149204259
Molecular FormulaC20H20BrFN2O
Molecular Weight403.30 g/mol
Exact Mass402.07
IUPAC Name1-(6-bromo-5-fluoro-2-pyridinyl)-2-[4-(3,5-dimethylcyclohexen-1-yl)-3-pyridinyl]ethanone
SMILESCC1C=C(c2ccncc2CC(=O)c2ccc(F)c(Br)n2)CC(C)C1
InChIInChI=1S/C20H20BrFN2O/c1-12-7-13(2)9-14(8-12)16-5-6-23-11-15(16)10-19(25)18-4-3-17(22)20(21)24-18/h3-6,8,11-13H,7,9-10H2,1-2H3
InChIKeyXFHGGFHGEZGYNZ-UHFFFAOYSA-N
XLogP5.25
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.30
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(6-bromo-5-fluoro-2-pyridinyl)-2-[4-(3,5-dimethylcyclohexen-1-yl)-3-pyridinyl]ethanone with MolForge

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Related Compounds

(E)-1-(3-bromophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 13606099
3-(Pyridine-2-carbonyl)pyridine
CID 318610
2-Pyridinyl(4-pyridinyl)methanone
CID 849554
4-(Dimethylamino)-1-phenyl-2-pyridin-2-ylbutan-1-one
CID 238471
1-[2-(4-Bromophenyl)-2-oxoethyl]-2,3-dimethylpyridinium bromide
CID 2841483
((3S,4R)-1-Methyl-4-phenyl-pyrrolidin-3-yl)-pyridin-2-yl-methanone
CID 10264921
(R)-7-((4-o-tolylpiperidin-1-yl)methyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-one
CID 24894652
2-(Pyridin-2-yl)-1-(pyridin-4-yl)ethanone
CID 238099
2-Methyl-1-phenyl-4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butan-1-one
CID 238484
2-(4-Fluorobenzoyl)pyridine
CID 10845741
1-(4-Bromophenyl)-2-(pyridin-2-yl)ethan-1-one
CID 22719885
1-Phenyl-4-(pyridin-2-yl)-2-[2-(pyridin-2-yl)ethyl]butan-1-one
CID 238483

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-5-fluoro-2-pyridinyl)-2-[4-(3,5-dimethylcyclohexen-1-yl)-3-pyridinyl]ethanone?
The IUPAC name of 1-(6-bromo-5-fluoro-2-pyridinyl)-2-[4-(3,5-dimethylcyclohexen-1-yl)-3-pyridinyl]ethanone (CID 149204259) is 1-(6-bromo-5-fluoro-2-pyridinyl)-2-[4-(3,5-dimethylcyclohexen-1-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-(6-bromo-5-fluoro-2-pyridinyl)-2-[4-(3,5-dimethylcyclohexen-1-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-(6-bromo-5-fluoro-2-pyridinyl)-2-[4-(3,5-dimethylcyclohexen-1-yl)-3-pyridinyl]ethanone is CC1C=C(c2ccncc2CC(=O)c2ccc(F)c(Br)n2)CC(C)C1.
What is the InChIKey of 1-(6-bromo-5-fluoro-2-pyridinyl)-2-[4-(3,5-dimethylcyclohexen-1-yl)-3-pyridinyl]ethanone?
The InChIKey is XFHGGFHGEZGYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O/c1-12-7-13(2)9-14(8-12)16-5-6-23-11-15(16)10-19(25)18-4-3-17(22)20(21)24-18/h3-6,8,11-13H,7,9-10H2,1-2H3.
What are the key properties of 1-(6-bromo-5-fluoro-2-pyridinyl)-2-[4-(3,5-dimethylcyclohexen-1-yl)-3-pyridinyl]ethanone?
1-(6-bromo-5-fluoro-2-pyridinyl)-2-[4-(3,5-dimethylcyclohexen-1-yl)-3-pyridinyl]ethanone has a molecular weight of 403.30 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-5-fluoro-2-pyridinyl)-2-[4-(3,5-dimethylcyclohexen-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 149204259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).