2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde

C22H25F2N5O3Si — CID 86677976

About 2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde

2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde (PubChem CID 86677976) has the molecular formula C22H25F2N5O3Si and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde.

Molecular Properties

• Compound Name: 2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde
• PubChem CID: 86677976
• Molecular Formula: C22H25F2N5O3Si
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.17
• IUPAC Name: 2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde
• SMILES: Cn1nc(-c2cnc3c(n2)c(C=O)cn3COCC[Si](C)(C)C)c2cc(OC(F)F)ccc21
• InChI: InChI=1S/C22H25F2N5O3Si/c1-28-18-6-5-15(32-22(23)24)9-16(18)20(27-28)17-10-25-21-19(26-17)14(12-30)11-29(21)13-31-7-8-33(2,3)4/h5-6,9-12,22H,7-8,13H2,1-4H3
• InChIKey: ULVJYCQSBSVDBM-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 84.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde?

The IUPAC name of 2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde (CID 86677976) is 2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde.

What is the SMILES notation for 2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde?

The canonical SMILES for 2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde is Cn1nc(-c2cnc3c(n2)c(C=O)cn3COCC[Si](C)(C)C)c2cc(OC(F)F)ccc21.

What is the InChIKey of 2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde?

The InChIKey is ULVJYCQSBSVDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O3Si/c1-28-18-6-5-15(32-22(23)24)9-16(18)20(27-28)17-10-25-21-19(26-17)14(12-30)11-29(21)13-31-7-8-33(2,3)4/h5-6,9-12,22H,7-8,13H2,1-4H3.

What are the key properties of 2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde?

2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde has a molecular weight of 473.56 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde is sourced from PubChem (CID 86677976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).