N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazin-2-yl]methanesulfonamide

C25H23N7O5S — CID 67152686

About N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazin-2-yl]methanesulfonamide

N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazin-2-yl]methanesulfonamide (PubChem CID 67152686) has the molecular formula C25H23N7O5S and a molecular weight of 533.57 g/mol. Its IUPAC name is N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazin-2-yl]methanesulfonamide
• PubChem CID: 67152686
• Molecular Formula: C25H23N7O5S
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.15
• IUPAC Name: N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazin-2-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cnc(-c2nccc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cn1
• InChI: InChI=1S/C25H23N7O5S/c1-38(36,37)30-20-15-27-19(14-28-20)22-21-17(7-8-26-22)18(13-29-21)23(33)25(35)32-11-9-31(10-12-32)24(34)16-5-3-2-4-6-16/h2-8,13-15,29H,9-12H2,1H3,(H,28,30)
• InChIKey: XWGCNIQBLBTTAY-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 158.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazin-2-yl]methanesulfonamide?

The IUPAC name of N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazin-2-yl]methanesulfonamide (CID 67152686) is N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazin-2-yl]methanesulfonamide?

The canonical SMILES for N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1cnc(-c2nccc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cn1.

What is the InChIKey of N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazin-2-yl]methanesulfonamide?

The InChIKey is XWGCNIQBLBTTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O5S/c1-38(36,37)30-20-15-27-19(14-28-20)22-21-17(7-8-26-22)18(13-29-21)23(33)25(35)32-11-9-31(10-12-32)24(34)16-5-3-2-4-6-16/h2-8,13-15,29H,9-12H2,1H3,(H,28,30).

What are the key properties of N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazin-2-yl]methanesulfonamide?

N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazin-2-yl]methanesulfonamide has a molecular weight of 533.57 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazin-2-yl]methanesulfonamide is sourced from PubChem (CID 67152686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).