1-[5-ethylsulfanyl-6-[8-oxo-7-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-3-yl]-3-pyridinyl]cyclopropane-1-carbonitrile

C22H17F5N4OS — CID 157038121

About 1-[5-ethylsulfanyl-6-[8-oxo-7-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-3-yl]-3-pyridinyl]cyclopropane-1-carbonitrile

1-[5-ethylsulfanyl-6-[8-oxo-7-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-3-yl]-3-pyridinyl]cyclopropane-1-carbonitrile (PubChem CID 157038121) has the molecular formula C22H17F5N4OS and a molecular weight of 480.46 g/mol. Its IUPAC name is 1-[5-ethylsulfanyl-6-[8-oxo-7-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-3-yl]-3-pyridinyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[5-ethylsulfanyl-6-[8-oxo-7-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-3-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
• PubChem CID: 157038121
• Molecular Formula: C22H17F5N4OS
• Molecular Weight: 480.46 g/mol
• Exact Mass: 480.10
• IUPAC Name: 1-[5-ethylsulfanyl-6-[8-oxo-7-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-3-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
• SMILES: CCSc1cc(C2(C#N)CC2)cnc1-c1cc2ccn(CC(F)(F)C(F)(F)F)c(=O)c2cn1
• InChI: InChI=1S/C22H17F5N4OS/c1-2-33-17-8-14(20(11-28)4-5-20)9-30-18(17)16-7-13-3-6-31(19(32)15(13)10-29-16)12-21(23,24)22(25,26)27/h3,6-10H,2,4-5,12H2,1H3
• InChIKey: TYBWBWXNNHSOSW-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 71.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.46
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
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 1-[5-ethylsulfanyl-6-[8-oxo-7-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-3-yl]-3-pyridinyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[5-ethylsulfanyl-6-[8-oxo-7-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-3-yl]-3-pyridinyl]cyclopropane-1-carbonitrile (CID 157038121) is 1-[5-ethylsulfanyl-6-[8-oxo-7-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-3-yl]-3-pyridinyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[5-ethylsulfanyl-6-[8-oxo-7-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-3-yl]-3-pyridinyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[5-ethylsulfanyl-6-[8-oxo-7-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-3-yl]-3-pyridinyl]cyclopropane-1-carbonitrile is CCSc1cc(C2(C#N)CC2)cnc1-c1cc2ccn(CC(F)(F)C(F)(F)F)c(=O)c2cn1.

What is the InChIKey of 1-[5-ethylsulfanyl-6-[8-oxo-7-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-3-yl]-3-pyridinyl]cyclopropane-1-carbonitrile?

The InChIKey is TYBWBWXNNHSOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5N4OS/c1-2-33-17-8-14(20(11-28)4-5-20)9-30-18(17)16-7-13-3-6-31(19(32)15(13)10-29-16)12-21(23,24)22(25,26)27/h3,6-10H,2,4-5,12H2,1H3.

What are the key properties of 1-[5-ethylsulfanyl-6-[8-oxo-7-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-3-yl]-3-pyridinyl]cyclopropane-1-carbonitrile?

1-[5-ethylsulfanyl-6-[8-oxo-7-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-3-yl]-3-pyridinyl]cyclopropane-1-carbonitrile has a molecular weight of 480.46 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-ethylsulfanyl-6-[8-oxo-7-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-3-yl]-3-pyridinyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 157038121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).