[4-(5,6-difluoro-1-methylindol-3-yl)-2-(4-fluoro-3-nitroanilino)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite

C21H12F3IN6O2S — CID 166477776

About [4-(5,6-difluoro-1-methylindol-3-yl)-2-(4-fluoro-3-nitroanilino)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite

[4-(5,6-difluoro-1-methylindol-3-yl)-2-(4-fluoro-3-nitroanilino)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite (PubChem CID 166477776) has the molecular formula C21H12F3IN6O2S and a molecular weight of 596.33 g/mol. Its IUPAC name is [4-(5,6-difluoro-1-methylindol-3-yl)-2-(4-fluoro-3-nitroanilino)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite.

Molecular Properties

• Compound Name: [4-(5,6-difluoro-1-methylindol-3-yl)-2-(4-fluoro-3-nitroanilino)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
• PubChem CID: 166477776
• Molecular Formula: C21H12F3IN6O2S
• Molecular Weight: 596.33 g/mol
• Exact Mass: 595.97
• IUPAC Name: [4-(5,6-difluoro-1-methylindol-3-yl)-2-(4-fluoro-3-nitroanilino)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
• SMILES: Cn1cc(-c2nc(Nc3ccc(F)c([N+](=O)[O-])c3)nc3c2ccn3SI)c2cc(F)c(F)cc21
• InChI: InChI=1S/C21H12F3IN6O2S/c1-29-9-13(12-7-15(23)16(24)8-17(12)29)19-11-4-5-30(34-25)20(11)28-21(27-19)26-10-2-3-14(22)18(6-10)31(32)33/h2-9H,1H3,(H,26,27,28)
• InChIKey: KKQCSOKCLRGTEA-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.33
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(5,6-difluoro-1-methylindol-3-yl)-2-(4-fluoro-3-nitroanilino)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?

The IUPAC name of [4-(5,6-difluoro-1-methylindol-3-yl)-2-(4-fluoro-3-nitroanilino)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite (CID 166477776) is [4-(5,6-difluoro-1-methylindol-3-yl)-2-(4-fluoro-3-nitroanilino)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite.

What is the SMILES notation for [4-(5,6-difluoro-1-methylindol-3-yl)-2-(4-fluoro-3-nitroanilino)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?

The canonical SMILES for [4-(5,6-difluoro-1-methylindol-3-yl)-2-(4-fluoro-3-nitroanilino)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite is Cn1cc(-c2nc(Nc3ccc(F)c([N+](=O)[O-])c3)nc3c2ccn3SI)c2cc(F)c(F)cc21.

What is the InChIKey of [4-(5,6-difluoro-1-methylindol-3-yl)-2-(4-fluoro-3-nitroanilino)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?

The InChIKey is KKQCSOKCLRGTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3IN6O2S/c1-29-9-13(12-7-15(23)16(24)8-17(12)29)19-11-4-5-30(34-25)20(11)28-21(27-19)26-10-2-3-14(22)18(6-10)31(32)33/h2-9H,1H3,(H,26,27,28).

What are the key properties of [4-(5,6-difluoro-1-methylindol-3-yl)-2-(4-fluoro-3-nitroanilino)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?

[4-(5,6-difluoro-1-methylindol-3-yl)-2-(4-fluoro-3-nitroanilino)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite has a molecular weight of 596.33 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(5,6-difluoro-1-methylindol-3-yl)-2-(4-fluoro-3-nitroanilino)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite is sourced from PubChem (CID 166477776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).