2-[5-ethylsulfanyl-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-2-methylpropanenitrile

C21H19F5N4OS — CID 155102160

About 2-[5-ethylsulfanyl-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-2-methylpropanenitrile

2-[5-ethylsulfanyl-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-2-methylpropanenitrile (PubChem CID 155102160) has the molecular formula C21H19F5N4OS and a molecular weight of 470.47 g/mol. Its IUPAC name is 2-[5-ethylsulfanyl-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[5-ethylsulfanyl-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-2-methylpropanenitrile
• PubChem CID: 155102160
• Molecular Formula: C21H19F5N4OS
• Molecular Weight: 470.47 g/mol
• Exact Mass: 470.12
• IUPAC Name: 2-[5-ethylsulfanyl-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-2-methylpropanenitrile
• SMILES: CCSc1cc(C(C)(C)C#N)c[n+]([O-])c1-c1cc2ccn(CC(F)(F)C(F)(F)F)c2cn1
• InChI: InChI=1S/C21H19F5N4OS/c1-4-32-17-8-14(19(2,3)11-27)10-30(31)18(17)15-7-13-5-6-29(16(13)9-28-15)12-20(22,23)21(24,25)26/h5-10H,4,12H2,1-3H3
• InChIKey: DGXLYJAZJJBSGH-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 68.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.47
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[5-ethylsulfanyl-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-2-methylpropanenitrile (CID 155102160) is 2-[5-ethylsulfanyl-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-2-methylpropanenitrile.

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

The canonical SMILES for 2-[5-ethylsulfanyl-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-2-methylpropanenitrile is CCSc1cc(C(C)(C)C#N)c[n+]([O-])c1-c1cc2ccn(CC(F)(F)C(F)(F)F)c2cn1.

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

The InChIKey is DGXLYJAZJJBSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4OS/c1-4-32-17-8-14(19(2,3)11-27)10-30(31)18(17)15-7-13-5-6-29(16(13)9-28-15)12-20(22,23)21(24,25)26/h5-10H,4,12H2,1-3H3.

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

2-[5-ethylsulfanyl-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-2-methylpropanenitrile has a molecular weight of 470.47 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethylsulfanyl-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-2-methylpropanenitrile is sourced from PubChem (CID 155102160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).