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

C24H21FN10O3 — CID 59511320

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

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 59511320) has the molecular formula C24H21FN10O3 and a molecular weight of 516.50 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)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-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 59511320
• Molecular Formula: C24H21FN10O3
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.18
• IUPAC Name: 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione
• SMILES: COc1nc(N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)n(-c2ccccc2)n1
• InChI: InChI=1S/C24H21FN10O3/c1-38-23-29-24(35(30-23)15-5-3-2-4-6-15)33-11-9-32(10-12-33)22(37)20(36)16-13-26-19-18(16)17(25)14-27-21(19)34-8-7-28-31-34/h2-8,13-14,26H,9-12H2,1H3
• InChIKey: QNAGVNWTKKAMDR-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 139.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)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-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione (CID 59511320) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)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-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)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-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione is COc1nc(N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)n(-c2ccccc2)n1.

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

The InChIKey is QNAGVNWTKKAMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN10O3/c1-38-23-29-24(35(30-23)15-5-3-2-4-6-15)33-11-9-32(10-12-33)22(37)20(36)16-13-26-19-18(16)17(25)14-27-21(19)34-8-7-28-31-34/h2-8,13-14,26H,9-12H2,1H3.

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

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 516.50 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 11 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-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 59511320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).