benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate

C29H31N5O5S — CID 58010243

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

benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate (PubChem CID 58010243) has the molecular formula C29H31N5O5S and a molecular weight of 561.66 g/mol. Its IUPAC name is benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate
• PubChem CID: 58010243
• Molecular Formula: C29H31N5O5S
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.20
• IUPAC Name: benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3nc(NCC(=O)C4CN(C(=O)OCc5ccccc5)CCC4C)cnc32)cc1
• InChI: InChI=1S/C29H31N5O5S/c1-20-8-10-23(11-9-20)40(37,38)34-15-13-25-28(34)31-17-27(32-25)30-16-26(35)24-18-33(14-12-21(24)2)29(36)39-19-22-6-4-3-5-7-22/h3-11,13,15,17,21,24H,12,14,16,18-19H2,1-2H3,(H,30,32)
• InChIKey: QXXJVTAJXPAKTI-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 123.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate (CID 58010243) is benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate.

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

The canonical SMILES for benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3nc(NCC(=O)C4CN(C(=O)OCc5ccccc5)CCC4C)cnc32)cc1.

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

The InChIKey is QXXJVTAJXPAKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5S/c1-20-8-10-23(11-9-20)40(37,38)34-15-13-25-28(34)31-17-27(32-25)30-16-26(35)24-18-33(14-12-21(24)2)29(36)39-19-22-6-4-3-5-7-22/h3-11,13,15,17,21,24H,12,14,16,18-19H2,1-2H3,(H,30,32).

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

benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate has a molecular weight of 561.66 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate is sourced from PubChem (CID 58010243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).