5-(5-ethylsulfanyl-1-oxido-3-pyridin-2-yloxy-2H-pyridin-6-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine

C22H18F5N4O2S- — CID 155690528

About 5-(5-ethylsulfanyl-1-oxido-3-pyridin-2-yloxy-2H-pyridin-6-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine

5-(5-ethylsulfanyl-1-oxido-3-pyridin-2-yloxy-2H-pyridin-6-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine (PubChem CID 155690528) has the molecular formula C22H18F5N4O2S- and a molecular weight of 497.47 g/mol. Its IUPAC name is 5-(5-ethylsulfanyl-1-oxido-3-pyridin-2-yloxy-2H-pyridin-6-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 5-(5-ethylsulfanyl-1-oxido-3-pyridin-2-yloxy-2H-pyridin-6-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine
• PubChem CID: 155690528
• Molecular Formula: C22H18F5N4O2S-
• Molecular Weight: 497.47 g/mol
• Exact Mass: 497.11
• IUPAC Name: 5-(5-ethylsulfanyl-1-oxido-3-pyridin-2-yloxy-2H-pyridin-6-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine
• SMILES: CCSC1=C(c2cc3ccn(CC(F)(F)C(F)(F)F)c3cn2)N([O-])CC(Oc2ccccn2)=C1
• InChI: InChI=1S/C22H18F5N4O2S/c1-2-34-18-10-15(33-19-5-3-4-7-28-19)12-31(32)20(18)16-9-14-6-8-30(17(14)11-29-16)13-21(23,24)22(25,26)27/h3-11H,2,12-13H2,1H3/q-1
• InChIKey: LYGZFORGEYHGSS-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 66.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.47
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5-ethylsulfanyl-1-oxido-3-pyridin-2-yloxy-2H-pyridin-6-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine?

The IUPAC name of 5-(5-ethylsulfanyl-1-oxido-3-pyridin-2-yloxy-2H-pyridin-6-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine (CID 155690528) is 5-(5-ethylsulfanyl-1-oxido-3-pyridin-2-yloxy-2H-pyridin-6-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine.

What is the SMILES notation for 5-(5-ethylsulfanyl-1-oxido-3-pyridin-2-yloxy-2H-pyridin-6-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine?

The canonical SMILES for 5-(5-ethylsulfanyl-1-oxido-3-pyridin-2-yloxy-2H-pyridin-6-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine is CCSC1=C(c2cc3ccn(CC(F)(F)C(F)(F)F)c3cn2)N([O-])CC(Oc2ccccn2)=C1.

What is the InChIKey of 5-(5-ethylsulfanyl-1-oxido-3-pyridin-2-yloxy-2H-pyridin-6-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine?

The InChIKey is LYGZFORGEYHGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N4O2S/c1-2-34-18-10-15(33-19-5-3-4-7-28-19)12-31(32)20(18)16-9-14-6-8-30(17(14)11-29-16)13-21(23,24)22(25,26)27/h3-11H,2,12-13H2,1H3/q-1.

What are the key properties of 5-(5-ethylsulfanyl-1-oxido-3-pyridin-2-yloxy-2H-pyridin-6-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine?

5-(5-ethylsulfanyl-1-oxido-3-pyridin-2-yloxy-2H-pyridin-6-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine has a molecular weight of 497.47 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-ethylsulfanyl-1-oxido-3-pyridin-2-yloxy-2H-pyridin-6-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 155690528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).