6-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one

C22H16F5N5O3S — CID 157038127

About 6-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one

6-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one (PubChem CID 157038127) has the molecular formula C22H16F5N5O3S and a molecular weight of 525.46 g/mol. Its IUPAC name is 6-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one.

Molecular Properties

• Compound Name: 6-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one
• PubChem CID: 157038127
• Molecular Formula: C22H16F5N5O3S
• Molecular Weight: 525.46 g/mol
• Exact Mass: 525.09
• IUPAC Name: 6-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one
• SMILES: CCS(=O)(=O)c1ccc(-c2ncccn2)nc1-c1cc2ccn(CC(F)(F)C(F)(F)F)c(=O)c2cn1
• InChI: InChI=1S/C22H16F5N5O3S/c1-2-36(34,35)17-5-4-15(19-28-7-3-8-29-19)31-18(17)16-10-13-6-9-32(20(33)14(13)11-30-16)12-21(23,24)22(25,26)27/h3-11H,2,12H2,1H3
• InChIKey: UCNDONAEZQZLNW-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 107.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.46
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one?

The IUPAC name of 6-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one (CID 157038127) is 6-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one.

What is the SMILES notation for 6-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one?

The canonical SMILES for 6-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one is CCS(=O)(=O)c1ccc(-c2ncccn2)nc1-c1cc2ccn(CC(F)(F)C(F)(F)F)c(=O)c2cn1.

What is the InChIKey of 6-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one?

The InChIKey is UCNDONAEZQZLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N5O3S/c1-2-36(34,35)17-5-4-15(19-28-7-3-8-29-19)31-18(17)16-10-13-6-9-32(20(33)14(13)11-30-16)12-21(23,24)22(25,26)27/h3-11H,2,12H2,1H3.

What are the key properties of 6-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one?

6-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one has a molecular weight of 525.46 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one is sourced from PubChem (CID 157038127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).