1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C23H20FN7O3 — CID 15958838

About 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 15958838) has the molecular formula C23H20FN7O3 and a molecular weight of 461.46 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 15958838
• Molecular Formula: C23H20FN7O3
• Molecular Weight: 461.46 g/mol
• Exact Mass: 461.16
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: Cc1ncnn1-c1ncc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
• InChI: InChI=1S/C23H20FN7O3/c1-14-27-13-28-31(14)21-19-18(17(24)12-26-21)16(11-25-19)20(32)23(34)30-9-7-29(8-10-30)22(33)15-5-3-2-4-6-15/h2-6,11-13,25H,7-10H2,1H3
• InChIKey: ZFARHIMIZFBLKV-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 117.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.46
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 15958838) is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is Cc1ncnn1-c1ncc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.

What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is ZFARHIMIZFBLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O3/c1-14-27-13-28-31(14)21-19-18(17(24)12-26-21)16(11-25-19)20(32)23(34)30-9-7-29(8-10-30)22(33)15-5-3-2-4-6-15/h2-6,11-13,25H,7-10H2,1H3.

What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 461.46 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 15958838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).