1-[5-chloro-2-(2-fluoro-3-pyridinyl)-3-pyridinyl]-2-methoxyethanone

C13H10ClFN2O2 — CID 139429810

IUPAC1-[5-chloro-2-(2-fluoro-3-pyridinyl)-3-pyridinyl]-2-methoxyethanone
SMILESCOCC(=O)c1cc(Cl)cnc1-c1cccnc1F
InChIInChI=1S/C13H10ClFN2O2/c1-19-7-11(18)10-5-8(14)6-17-12(10)9-3-2-4-16-13(9)15/h2-6H,7H2,1H3
InChIKeyBWQNKEYUIUYGSK-UHFFFAOYSA-N
MW280.69 g/mol
LogP2.77
Rot. Bonds4

About 1-[5-chloro-2-(2-fluoro-3-pyridinyl)-3-pyridinyl]-2-methoxyethanone

1-[5-chloro-2-(2-fluoro-3-pyridinyl)-3-pyridinyl]-2-methoxyethanone (PubChem CID 139429810) has the molecular formula C13H10ClFN2O2 and a molecular weight of 280.69 g/mol. Its IUPAC name is 1-[5-chloro-2-(2-fluoro-3-pyridinyl)-3-pyridinyl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[5-chloro-2-(2-fluoro-3-pyridinyl)-3-pyridinyl]-2-methoxyethanone
PubChem CID139429810
Molecular FormulaC13H10ClFN2O2
Molecular Weight280.69 g/mol
Exact Mass280.04
IUPAC Name1-[5-chloro-2-(2-fluoro-3-pyridinyl)-3-pyridinyl]-2-methoxyethanone
SMILESCOCC(=O)c1cc(Cl)cnc1-c1cccnc1F
InChIInChI=1S/C13H10ClFN2O2/c1-19-7-11(18)10-5-8(14)6-17-12(10)9-3-2-4-16-13(9)15/h2-6H,7H2,1H3
InChIKeyBWQNKEYUIUYGSK-UHFFFAOYSA-N
XLogP2.77
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 52.77
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-[5-chloro-2-(2-fluoro-3-pyridinyl)-3-pyridinyl]-2-methoxyethanone?
The IUPAC name of 1-[5-chloro-2-(2-fluoro-3-pyridinyl)-3-pyridinyl]-2-methoxyethanone (CID 139429810) is 1-[5-chloro-2-(2-fluoro-3-pyridinyl)-3-pyridinyl]-2-methoxyethanone.
What is the SMILES notation for 1-[5-chloro-2-(2-fluoro-3-pyridinyl)-3-pyridinyl]-2-methoxyethanone?
The canonical SMILES for 1-[5-chloro-2-(2-fluoro-3-pyridinyl)-3-pyridinyl]-2-methoxyethanone is COCC(=O)c1cc(Cl)cnc1-c1cccnc1F.
What is the InChIKey of 1-[5-chloro-2-(2-fluoro-3-pyridinyl)-3-pyridinyl]-2-methoxyethanone?
The InChIKey is BWQNKEYUIUYGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2/c1-19-7-11(18)10-5-8(14)6-17-12(10)9-3-2-4-16-13(9)15/h2-6H,7H2,1H3.
What are the key properties of 1-[5-chloro-2-(2-fluoro-3-pyridinyl)-3-pyridinyl]-2-methoxyethanone?
1-[5-chloro-2-(2-fluoro-3-pyridinyl)-3-pyridinyl]-2-methoxyethanone has a molecular weight of 280.69 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(2-fluoro-3-pyridinyl)-3-pyridinyl]-2-methoxyethanone is sourced from PubChem (CID 139429810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).