5-ethylsulfonyl-3-(4-fluorophenyl)-6-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-1H-pyridin-2-one

C20H15F6N3O4S — CID 140928203

About 5-ethylsulfonyl-3-(4-fluorophenyl)-6-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-1H-pyridin-2-one

5-ethylsulfonyl-3-(4-fluorophenyl)-6-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-1H-pyridin-2-one (PubChem CID 140928203) has the molecular formula C20H15F6N3O4S and a molecular weight of 507.41 g/mol. Its IUPAC name is 5-ethylsulfonyl-3-(4-fluorophenyl)-6-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 5-ethylsulfonyl-3-(4-fluorophenyl)-6-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-1H-pyridin-2-one
• PubChem CID: 140928203
• Molecular Formula: C20H15F6N3O4S
• Molecular Weight: 507.41 g/mol
• Exact Mass: 507.07
• IUPAC Name: 5-ethylsulfonyl-3-(4-fluorophenyl)-6-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-1H-pyridin-2-one
• SMILES: CCS(=O)(=O)c1cc(-c2ccc(F)cc2)c(=O)[nH]c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
• InChI: InChI=1S/C20H15F6N3O4S/c1-2-34(31,32)15-7-13(11-3-5-12(21)6-4-11)18(30)29-17(15)14-8-28-16(9-27-14)33-10-19(22,23)20(24,25)26/h3-9H,2,10H2,1H3,(H,29,30)
• InChIKey: ZYRMYVNDJQNVPW-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.41
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-3-(4-fluorophenyl)-6-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-1H-pyridin-2-one?

The IUPAC name of 5-ethylsulfonyl-3-(4-fluorophenyl)-6-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-1H-pyridin-2-one (CID 140928203) is 5-ethylsulfonyl-3-(4-fluorophenyl)-6-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-1H-pyridin-2-one.

What is the SMILES notation for 5-ethylsulfonyl-3-(4-fluorophenyl)-6-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-1H-pyridin-2-one?

The canonical SMILES for 5-ethylsulfonyl-3-(4-fluorophenyl)-6-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-1H-pyridin-2-one is CCS(=O)(=O)c1cc(-c2ccc(F)cc2)c(=O)[nH]c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1.

What is the InChIKey of 5-ethylsulfonyl-3-(4-fluorophenyl)-6-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-1H-pyridin-2-one?

The InChIKey is ZYRMYVNDJQNVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N3O4S/c1-2-34(31,32)15-7-13(11-3-5-12(21)6-4-11)18(30)29-17(15)14-8-28-16(9-27-14)33-10-19(22,23)20(24,25)26/h3-9H,2,10H2,1H3,(H,29,30).

What are the key properties of 5-ethylsulfonyl-3-(4-fluorophenyl)-6-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-1H-pyridin-2-one?

5-ethylsulfonyl-3-(4-fluorophenyl)-6-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-1H-pyridin-2-one has a molecular weight of 507.41 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethylsulfonyl-3-(4-fluorophenyl)-6-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 140928203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).