[3-[1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

C24H21BrFIN4O2S — CID 170009911

About [3-[1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

[3-[1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (PubChem CID 170009911) has the molecular formula C24H21BrFIN4O2S and a molecular weight of 655.33 g/mol. Its IUPAC name is [3-[1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.

Molecular Properties

• Compound Name: [3-[1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
• PubChem CID: 170009911
• Molecular Formula: C24H21BrFIN4O2S
• Molecular Weight: 655.33 g/mol
• Exact Mass: 653.96
• IUPAC Name: [3-[1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
• SMILES: CC(c1ccc(F)c(Br)c1)n1ccc(-c2cn(SI)c3ncc(N4CCOCC4)cc23)cc1=O
• InChI: InChI=1S/C24H21BrFIN4O2S/c1-15(16-2-3-22(26)21(25)10-16)30-5-4-17(11-23(30)32)20-14-31(34-27)24-19(20)12-18(13-28-24)29-6-8-33-9-7-29/h2-5,10-15H,6-9H2,1H3
• InChIKey: UYVXJNAJWZSMJY-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 52.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.33
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?

The IUPAC name of [3-[1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (CID 170009911) is [3-[1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.

What is the SMILES notation for [3-[1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?

The canonical SMILES for [3-[1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is CC(c1ccc(F)c(Br)c1)n1ccc(-c2cn(SI)c3ncc(N4CCOCC4)cc23)cc1=O.

What is the InChIKey of [3-[1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?

The InChIKey is UYVXJNAJWZSMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrFIN4O2S/c1-15(16-2-3-22(26)21(25)10-16)30-5-4-17(11-23(30)32)20-14-31(34-27)24-19(20)12-18(13-28-24)29-6-8-33-9-7-29/h2-5,10-15H,6-9H2,1H3.

What are the key properties of [3-[1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?

[3-[1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite has a molecular weight of 655.33 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 170009911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).