[2-[[(4S)-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-4-yl]methyl]-3-oxo-1H-isoindol-5-yl] hypoiodite

C22H15IN6O5 — CID 147877559

About [2-[[(4S)-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-4-yl]methyl]-3-oxo-1H-isoindol-5-yl] hypoiodite

[2-[[(4S)-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-4-yl]methyl]-3-oxo-1H-isoindol-5-yl] hypoiodite (PubChem CID 147877559) has the molecular formula C22H15IN6O5 and a molecular weight of 570.30 g/mol. Its IUPAC name is [2-[[(4S)-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-4-yl]methyl]-3-oxo-1H-isoindol-5-yl] hypoiodite.

Molecular Properties

• Compound Name: [2-[[(4S)-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-4-yl]methyl]-3-oxo-1H-isoindol-5-yl] hypoiodite
• PubChem CID: 147877559
• Molecular Formula: C22H15IN6O5
• Molecular Weight: 570.30 g/mol
• Exact Mass: 570.01
• IUPAC Name: [2-[[(4S)-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-4-yl]methyl]-3-oxo-1H-isoindol-5-yl] hypoiodite
• SMILES: O=C1NC(=O)[C@](CN2Cc3ccc(OI)cc3C2=O)(c2cc3nc(-c4cn[nH]c4)ccc3o2)N1
• InChI: InChI=1S/C22H15IN6O5/c23-34-13-2-1-11-9-29(19(30)14(11)5-13)10-22(20(31)27-21(32)28-22)18-6-16-17(33-18)4-3-15(26-16)12-7-24-25-8-12/h1-8H,9-10H2,(H,24,25)(H2,27,28,31,32)/t22-/m0/s1
• InChIKey: HZUUSSYEHGYRJU-QFIPXVFZSA-N
• XLogP: 2.64
• TPSA: 142.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.30
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(4S)-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-4-yl]methyl]-3-oxo-1H-isoindol-5-yl] hypoiodite?

The IUPAC name of [2-[[(4S)-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-4-yl]methyl]-3-oxo-1H-isoindol-5-yl] hypoiodite (CID 147877559) is [2-[[(4S)-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-4-yl]methyl]-3-oxo-1H-isoindol-5-yl] hypoiodite.

What is the SMILES notation for [2-[[(4S)-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-4-yl]methyl]-3-oxo-1H-isoindol-5-yl] hypoiodite?

The canonical SMILES for [2-[[(4S)-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-4-yl]methyl]-3-oxo-1H-isoindol-5-yl] hypoiodite is O=C1NC(=O)[C@](CN2Cc3ccc(OI)cc3C2=O)(c2cc3nc(-c4cn[nH]c4)ccc3o2)N1.

What is the InChIKey of [2-[[(4S)-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-4-yl]methyl]-3-oxo-1H-isoindol-5-yl] hypoiodite?

The InChIKey is HZUUSSYEHGYRJU-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H15IN6O5/c23-34-13-2-1-11-9-29(19(30)14(11)5-13)10-22(20(31)27-21(32)28-22)18-6-16-17(33-18)4-3-15(26-16)12-7-24-25-8-12/h1-8H,9-10H2,(H,24,25)(H2,27,28,31,32)/t22-/m0/s1.

What are the key properties of [2-[[(4S)-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-4-yl]methyl]-3-oxo-1H-isoindol-5-yl] hypoiodite?

[2-[[(4S)-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-4-yl]methyl]-3-oxo-1H-isoindol-5-yl] hypoiodite has a molecular weight of 570.30 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(4S)-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-4-yl]methyl]-3-oxo-1H-isoindol-5-yl] hypoiodite is sourced from PubChem (CID 147877559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).