2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde

C26H31FN6O4Si — CID 86677970

About 2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde

2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde (PubChem CID 86677970) has the molecular formula C26H31FN6O4Si and a molecular weight of 538.66 g/mol. Its IUPAC name is 2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde.

Molecular Properties

• Compound Name: 2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde
• PubChem CID: 86677970
• Molecular Formula: C26H31FN6O4Si
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.22
• IUPAC Name: 2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde
• SMILES: C[Si](C)(C)CCOCn1cc(C=O)c2nc(-c3nn(CC(=O)N4CCOCC4)c4cc(F)ccc34)cnc21
• InChI: InChI=1S/C26H31FN6O4Si/c1-38(2,3)11-10-37-17-32-14-18(16-34)24-26(32)28-13-21(29-24)25-20-5-4-19(27)12-22(20)33(30-25)15-23(35)31-6-8-36-9-7-31/h4-5,12-14,16H,6-11,15,17H2,1-3H3
• InChIKey: PEBSWUMYZXQHBK-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 104.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde?

The IUPAC name of 2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde (CID 86677970) is 2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde.

What is the SMILES notation for 2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde?

The canonical SMILES for 2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde is C[Si](C)(C)CCOCn1cc(C=O)c2nc(-c3nn(CC(=O)N4CCOCC4)c4cc(F)ccc34)cnc21.

What is the InChIKey of 2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde?

The InChIKey is PEBSWUMYZXQHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O4Si/c1-38(2,3)11-10-37-17-32-14-18(16-34)24-26(32)28-13-21(29-24)25-20-5-4-19(27)12-22(20)33(30-25)15-23(35)31-6-8-36-9-7-31/h4-5,12-14,16H,6-11,15,17H2,1-3H3.

What are the key properties of 2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde?

2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde has a molecular weight of 538.66 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-fluoro-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde is sourced from PubChem (CID 86677970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).