[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl] pyrrolidine-1-carboxylate

C23H25N5O7S — CID 175957452

About [2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl] pyrrolidine-1-carboxylate

[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl] pyrrolidine-1-carboxylate (PubChem CID 175957452) has the molecular formula C23H25N5O7S and a molecular weight of 515.55 g/mol. Its IUPAC name is [2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl] pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl] pyrrolidine-1-carboxylate
• PubChem CID: 175957452
• Molecular Formula: C23H25N5O7S
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.15
• IUPAC Name: [2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl] pyrrolidine-1-carboxylate
• SMILES: CCOC(=O)N(CC(=O)OC(=O)N1CCCC1)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1
• InChI: InChI=1S/C23H25N5O7S/c1-3-34-23(31)27(15-20(29)35-22(30)26-11-4-5-12-26)19-14-24-21-18(25-19)10-13-28(21)36(32,33)17-8-6-16(2)7-9-17/h6-10,13-14H,3-5,11-12,15H2,1-2H3
• InChIKey: FWMGWBXWONKAOD-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 141.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl] pyrrolidine-1-carboxylate?

The IUPAC name of [2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl] pyrrolidine-1-carboxylate (CID 175957452) is [2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl] pyrrolidine-1-carboxylate.

What is the SMILES notation for [2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl] pyrrolidine-1-carboxylate?

The canonical SMILES for [2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl] pyrrolidine-1-carboxylate is CCOC(=O)N(CC(=O)OC(=O)N1CCCC1)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.

What is the InChIKey of [2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl] pyrrolidine-1-carboxylate?

The InChIKey is FWMGWBXWONKAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O7S/c1-3-34-23(31)27(15-20(29)35-22(30)26-11-4-5-12-26)19-14-24-21-18(25-19)10-13-28(21)36(32,33)17-8-6-16(2)7-9-17/h6-10,13-14H,3-5,11-12,15H2,1-2H3.

What are the key properties of [2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl] pyrrolidine-1-carboxylate?

[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl] pyrrolidine-1-carboxylate has a molecular weight of 515.55 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 175957452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).