2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C33H46ClFN4O9Si — CID 140762119

About 2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 140762119) has the molecular formula C33H46ClFN4O9Si and a molecular weight of 725.29 g/mol. Its IUPAC name is 2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
• PubChem CID: 140762119
• Molecular Formula: C33H46ClFN4O9Si
• Molecular Weight: 725.29 g/mol
• Exact Mass: 724.27
• IUPAC Name: 2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
• SMILES: CC(Oc1cnc2c(n1)c(C(=O)O)cn2COCC[Si](C)(C)C)c1c(OCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc(F)c1Cl
• InChI: InChI=1S/C33H46ClFN4O9Si/c1-20(46-24-17-36-28-27(37-24)21(29(40)41)18-38(28)19-44-15-16-49(8,9)10)25-23(12-11-22(35)26(25)34)45-14-13-39(30(42)47-32(2,3)4)31(43)48-33(5,6)7/h11-12,17-18,20H,13-16,19H2,1-10H3,(H,40,41)
• InChIKey: UBQPXTYHZGLQMJ-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 151.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.29
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

The IUPAC name of 2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 140762119) is 2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

What is the SMILES notation for 2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

The canonical SMILES for 2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is CC(Oc1cnc2c(n1)c(C(=O)O)cn2COCC[Si](C)(C)C)c1c(OCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc(F)c1Cl.

What is the InChIKey of 2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

The InChIKey is UBQPXTYHZGLQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46ClFN4O9Si/c1-20(46-24-17-36-28-27(37-24)21(29(40)41)18-38(28)19-44-15-16-49(8,9)10)25-23(12-11-22(35)26(25)34)45-14-13-39(30(42)47-32(2,3)4)31(43)48-33(5,6)7/h11-12,17-18,20H,13-16,19H2,1-10H3,(H,40,41).

What are the key properties of 2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 725.29 g/mol, XLogP of 7.93, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 140762119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).