tert-butyl N-[5-ethylsulfanyl-1-hydroxy-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-N-methylcarbamate

C23H26F5N4O3S+ — CID 164947940

About tert-butyl N-[5-ethylsulfanyl-1-hydroxy-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-N-methylcarbamate

tert-butyl N-[5-ethylsulfanyl-1-hydroxy-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-N-methylcarbamate (PubChem CID 164947940) has the molecular formula C23H26F5N4O3S+ and a molecular weight of 533.54 g/mol. Its IUPAC name is tert-butyl N-[5-ethylsulfanyl-1-hydroxy-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-ethylsulfanyl-1-hydroxy-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-N-methylcarbamate
• PubChem CID: 164947940
• Molecular Formula: C23H26F5N4O3S+
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.16
• IUPAC Name: tert-butyl N-[5-ethylsulfanyl-1-hydroxy-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-N-methylcarbamate
• SMILES: CCSc1cc(N(C)C(=O)OC(C)(C)C)c[n+](O)c1-c1cc2ccn(CC(F)(F)C(F)(F)F)c2cn1
• InChI: InChI=1S/C23H26F5N4O3S/c1-6-36-18-10-15(30(5)20(33)35-21(2,3)4)12-32(34)19(18)16-9-14-7-8-31(17(14)11-29-16)13-22(24,25)23(26,27)28/h7-12,34H,6,13H2,1-5H3/q+1
• InChIKey: ADFXUNAOEANKRK-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', '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 tert-butyl N-[5-ethylsulfanyl-1-hydroxy-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[5-ethylsulfanyl-1-hydroxy-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-N-methylcarbamate (CID 164947940) is tert-butyl N-[5-ethylsulfanyl-1-hydroxy-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[5-ethylsulfanyl-1-hydroxy-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[5-ethylsulfanyl-1-hydroxy-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-N-methylcarbamate is CCSc1cc(N(C)C(=O)OC(C)(C)C)c[n+](O)c1-c1cc2ccn(CC(F)(F)C(F)(F)F)c2cn1.

What is the InChIKey of tert-butyl N-[5-ethylsulfanyl-1-hydroxy-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-N-methylcarbamate?

The InChIKey is ADFXUNAOEANKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F5N4O3S/c1-6-36-18-10-15(30(5)20(33)35-21(2,3)4)12-32(34)19(18)16-9-14-7-8-31(17(14)11-29-16)13-22(24,25)23(26,27)28/h7-12,34H,6,13H2,1-5H3/q+1.

What are the key properties of tert-butyl N-[5-ethylsulfanyl-1-hydroxy-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-N-methylcarbamate?

tert-butyl N-[5-ethylsulfanyl-1-hydroxy-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-N-methylcarbamate has a molecular weight of 533.54 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-ethylsulfanyl-1-hydroxy-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]-N-methylcarbamate is sourced from PubChem (CID 164947940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).