1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-hydroxy-2-phenylacetyl)piperazin-1-yl]ethane-1,2-dione

C23H20FN7O4 — CID 76530350

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-hydroxy-2-phenylacetyl)piperazin-1-yl]ethane-1,2-dione

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-hydroxy-2-phenylacetyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 76530350) has the molecular formula C23H20FN7O4 and a molecular weight of 477.46 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-hydroxy-2-phenylacetyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-hydroxy-2-phenylacetyl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 76530350
• Molecular Formula: C23H20FN7O4
• Molecular Weight: 477.46 g/mol
• Exact Mass: 477.16
• IUPAC Name: 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-hydroxy-2-phenylacetyl)piperazin-1-yl]ethane-1,2-dione
• SMILES: O=C(C(=O)N1CCN(C(=O)C(O)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
• InChI: InChI=1S/C23H20FN7O4/c24-16-13-26-21(31-7-6-27-28-31)18-17(16)15(12-25-18)20(33)23(35)30-10-8-29(9-11-30)22(34)19(32)14-4-2-1-3-5-14/h1-7,12-13,19,25,32H,8-11H2
• InChIKey: AVBFRDQUHZMOQL-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 137.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.46
LogP ≤ 5	0.87
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 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-hydroxy-2-phenylacetyl)piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-hydroxy-2-phenylacetyl)piperazin-1-yl]ethane-1,2-dione (CID 76530350) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-hydroxy-2-phenylacetyl)piperazin-1-yl]ethane-1,2-dione.

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

The canonical SMILES for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-hydroxy-2-phenylacetyl)piperazin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)C(O)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.

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

The InChIKey is AVBFRDQUHZMOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O4/c24-16-13-26-21(31-7-6-27-28-31)18-17(16)15(12-25-18)20(33)23(35)30-10-8-29(9-11-30)22(34)19(32)14-4-2-1-3-5-14/h1-7,12-13,19,25,32H,8-11H2.

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

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-hydroxy-2-phenylacetyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 477.46 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-hydroxy-2-phenylacetyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 76530350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).