3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile

C27H32N6O2Si — CID 141466937

About 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile

3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile (PubChem CID 141466937) has the molecular formula C27H32N6O2Si and a molecular weight of 500.68 g/mol. Its IUPAC name is 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile
• PubChem CID: 141466937
• Molecular Formula: C27H32N6O2Si
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.24
• IUPAC Name: 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile
• SMILES: Cn1ccc(-c2cnc3c(n2)c(C(=O)c2ccc(NCCC#N)cc2)cn3COCC[Si](C)(C)C)c1
• InChI: InChI=1S/C27H32N6O2Si/c1-32-13-10-21(17-32)24-16-30-27-25(31-24)23(18-33(27)19-35-14-15-36(2,3)4)26(34)20-6-8-22(9-7-20)29-12-5-11-28/h6-10,13,16-18,29H,5,12,14-15,19H2,1-4H3
• InChIKey: QHFOVKYXHORINC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 97.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile?

The IUPAC name of 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile (CID 141466937) is 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile.

What is the SMILES notation for 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile?

The canonical SMILES for 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile is Cn1ccc(-c2cnc3c(n2)c(C(=O)c2ccc(NCCC#N)cc2)cn3COCC[Si](C)(C)C)c1.

What is the InChIKey of 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile?

The InChIKey is QHFOVKYXHORINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2Si/c1-32-13-10-21(17-32)24-16-30-27-25(31-24)23(18-33(27)19-35-14-15-36(2,3)4)26(34)20-6-8-22(9-7-20)29-12-5-11-28/h6-10,13,16-18,29H,5,12,14-15,19H2,1-4H3.

What are the key properties of 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile?

3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile has a molecular weight of 500.68 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile is sourced from PubChem (CID 141466937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).