2-[6-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C29H37FN6O5Si — CID 71280170

About 2-[6-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

2-[6-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 71280170) has the molecular formula C29H37FN6O5Si and a molecular weight of 596.74 g/mol. Its IUPAC name is 2-[6-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
• PubChem CID: 71280170
• Molecular Formula: C29H37FN6O5Si
• Molecular Weight: 596.74 g/mol
• Exact Mass: 596.26
• IUPAC Name: 2-[6-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CC(Cn2nc(-c3cnc4c(n3)c(C(=O)O)cn4COCC[Si](C)(C)C)c3ccc(F)cc32)C1
• InChI: InChI=1S/C29H37FN6O5Si/c1-29(2,3)41-28(39)34-13-18(14-34)15-36-23-11-19(30)7-8-20(23)24(33-36)22-12-31-26-25(32-22)21(27(37)38)16-35(26)17-40-9-10-42(4,5)6/h7-8,11-12,16,18H,9-10,13-15,17H2,1-6H3,(H,37,38)
• InChIKey: SQUMTSUQCXLWAG-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 124.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.74
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-[6-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

The IUPAC name of 2-[6-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 71280170) is 2-[6-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

What is the SMILES notation for 2-[6-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

The canonical SMILES for 2-[6-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is CC(C)(C)OC(=O)N1CC(Cn2nc(-c3cnc4c(n3)c(C(=O)O)cn4COCC[Si](C)(C)C)c3ccc(F)cc32)C1.

What is the InChIKey of 2-[6-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

The InChIKey is SQUMTSUQCXLWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O5Si/c1-29(2,3)41-28(39)34-13-18(14-34)15-36-23-11-19(30)7-8-20(23)24(33-36)22-12-31-26-25(32-22)21(27(37)38)16-35(26)17-40-9-10-42(4,5)6/h7-8,11-12,16,18H,9-10,13-15,17H2,1-6H3,(H,37,38).

What are the key properties of 2-[6-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

2-[6-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 596.74 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 71280170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).