1-[3-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)pyrazin-2-yl]ethanone

C12H9ClFN3O — CID 177044570

IUPAC1-[3-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)pyrazin-2-yl]ethanone
SMILESCC(=O)c1nccnc1-c1cc(C)nc(Cl)c1F
InChIInChI=1S/C12H9ClFN3O/c1-6-5-8(9(14)12(13)17-6)11-10(7(2)18)15-3-4-16-11/h3-5H,1-2H3
InChIKeyAYBDPTVZVZZZEA-UHFFFAOYSA-N
MW265.68 g/mol
LogP2.84
Rot. Bonds2

About 1-[3-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)pyrazin-2-yl]ethanone

1-[3-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)pyrazin-2-yl]ethanone (PubChem CID 177044570) has the molecular formula C12H9ClFN3O and a molecular weight of 265.68 g/mol. Its IUPAC name is 1-[3-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)pyrazin-2-yl]ethanone
PubChem CID177044570
Molecular FormulaC12H9ClFN3O
Molecular Weight265.68 g/mol
Exact Mass265.04
IUPAC Name1-[3-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)pyrazin-2-yl]ethanone
SMILESCC(=O)c1nccnc1-c1cc(C)nc(Cl)c1F
InChIInChI=1S/C12H9ClFN3O/c1-6-5-8(9(14)12(13)17-6)11-10(7(2)18)15-3-4-16-11/h3-5H,1-2H3
InChIKeyAYBDPTVZVZZZEA-UHFFFAOYSA-N
XLogP2.84
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.68
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)pyrazin-2-yl]ethanone?
The IUPAC name of 1-[3-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)pyrazin-2-yl]ethanone (CID 177044570) is 1-[3-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)pyrazin-2-yl]ethanone.
What is the SMILES notation for 1-[3-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)pyrazin-2-yl]ethanone?
The canonical SMILES for 1-[3-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)pyrazin-2-yl]ethanone is CC(=O)c1nccnc1-c1cc(C)nc(Cl)c1F.
What is the InChIKey of 1-[3-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)pyrazin-2-yl]ethanone?
The InChIKey is AYBDPTVZVZZZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O/c1-6-5-8(9(14)12(13)17-6)11-10(7(2)18)15-3-4-16-11/h3-5H,1-2H3.
What are the key properties of 1-[3-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)pyrazin-2-yl]ethanone?
1-[3-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)pyrazin-2-yl]ethanone has a molecular weight of 265.68 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)pyrazin-2-yl]ethanone is sourced from PubChem (CID 177044570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).