[4-[5-amino-2-(2,4-difluorophenoxy)-3-pyridinyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite

C19H13F2IN4O2S — CID 146323049

About [4-[5-amino-2-(2,4-difluorophenoxy)-3-pyridinyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite

[4-[5-amino-2-(2,4-difluorophenoxy)-3-pyridinyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite (PubChem CID 146323049) has the molecular formula C19H13F2IN4O2S and a molecular weight of 526.31 g/mol. Its IUPAC name is [4-[5-amino-2-(2,4-difluorophenoxy)-3-pyridinyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite.

Molecular Properties

• Compound Name: [4-[5-amino-2-(2,4-difluorophenoxy)-3-pyridinyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
• PubChem CID: 146323049
• Molecular Formula: C19H13F2IN4O2S
• Molecular Weight: 526.31 g/mol
• Exact Mass: 525.98
• IUPAC Name: [4-[5-amino-2-(2,4-difluorophenoxy)-3-pyridinyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
• SMILES: Cn1cc(-c2cc(N)cnc2Oc2ccc(F)cc2F)c2ccn(SI)c2c1=O
• InChI: InChI=1S/C19H13F2IN4O2S/c1-25-9-14(12-4-5-26(29-22)17(12)19(25)27)13-7-11(23)8-24-18(13)28-16-3-2-10(20)6-15(16)21/h2-9H,23H2,1H3
• InChIKey: LCLKIKNFOKVJGK-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 75.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.31
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
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 [4-[5-amino-2-(2,4-difluorophenoxy)-3-pyridinyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?

The IUPAC name of [4-[5-amino-2-(2,4-difluorophenoxy)-3-pyridinyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite (CID 146323049) is [4-[5-amino-2-(2,4-difluorophenoxy)-3-pyridinyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite.

What is the SMILES notation for [4-[5-amino-2-(2,4-difluorophenoxy)-3-pyridinyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?

The canonical SMILES for [4-[5-amino-2-(2,4-difluorophenoxy)-3-pyridinyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite is Cn1cc(-c2cc(N)cnc2Oc2ccc(F)cc2F)c2ccn(SI)c2c1=O.

What is the InChIKey of [4-[5-amino-2-(2,4-difluorophenoxy)-3-pyridinyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?

The InChIKey is LCLKIKNFOKVJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2IN4O2S/c1-25-9-14(12-4-5-26(29-22)17(12)19(25)27)13-7-11(23)8-24-18(13)28-16-3-2-10(20)6-15(16)21/h2-9H,23H2,1H3.

What are the key properties of [4-[5-amino-2-(2,4-difluorophenoxy)-3-pyridinyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?

[4-[5-amino-2-(2,4-difluorophenoxy)-3-pyridinyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite has a molecular weight of 526.31 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-amino-2-(2,4-difluorophenoxy)-3-pyridinyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 146323049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).