[2-(3-iodophenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclopentyl)methanone

C25H32IN3O2Si — CID 67344925

About [2-(3-iodophenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclopentyl)methanone

[2-(3-iodophenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclopentyl)methanone (PubChem CID 67344925) has the molecular formula C25H32IN3O2Si and a molecular weight of 561.54 g/mol. Its IUPAC name is [2-(3-iodophenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclopentyl)methanone.

Molecular Properties

• Compound Name: [2-(3-iodophenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclopentyl)methanone
• PubChem CID: 67344925
• Molecular Formula: C25H32IN3O2Si
• Molecular Weight: 561.54 g/mol
• Exact Mass: 561.13
• IUPAC Name: [2-(3-iodophenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclopentyl)methanone
• SMILES: CC1(C(=O)c2cn(COCC[Si](C)(C)C)c3ncc(-c4cccc(I)c4)nc23)CCCC1
• InChI: InChI=1S/C25H32IN3O2Si/c1-25(10-5-6-11-25)23(30)20-16-29(17-31-12-13-32(2,3)4)24-22(20)28-21(15-27-24)18-8-7-9-19(26)14-18/h7-9,14-16H,5-6,10-13,17H2,1-4H3
• InChIKey: LEECZEPRTIMFEC-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.54
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3-iodophenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclopentyl)methanone?

The IUPAC name of [2-(3-iodophenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclopentyl)methanone (CID 67344925) is [2-(3-iodophenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclopentyl)methanone.

What is the SMILES notation for [2-(3-iodophenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclopentyl)methanone?

The canonical SMILES for [2-(3-iodophenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclopentyl)methanone is CC1(C(=O)c2cn(COCC[Si](C)(C)C)c3ncc(-c4cccc(I)c4)nc23)CCCC1.

What is the InChIKey of [2-(3-iodophenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclopentyl)methanone?

The InChIKey is LEECZEPRTIMFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32IN3O2Si/c1-25(10-5-6-11-25)23(30)20-16-29(17-31-12-13-32(2,3)4)24-22(20)28-21(15-27-24)18-8-7-9-19(26)14-18/h7-9,14-16H,5-6,10-13,17H2,1-4H3.

What are the key properties of [2-(3-iodophenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclopentyl)methanone?

[2-(3-iodophenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclopentyl)methanone has a molecular weight of 561.54 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-iodophenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclopentyl)methanone is sourced from PubChem (CID 67344925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).