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

C23H19FN10O2 — CID 59511201

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(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-(2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 59511201) has the molecular formula C23H19FN10O2 and a molecular weight of 486.47 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(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-(2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 59511201
• Molecular Formula: C23H19FN10O2
• Molecular Weight: 486.47 g/mol
• Exact Mass: 486.17
• IUPAC Name: 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione
• SMILES: O=C(C(=O)N1CCN(c2ncnn2-c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
• InChI: InChI=1S/C23H19FN10O2/c24-17-13-26-21(33-7-6-28-30-33)19-18(17)16(12-25-19)20(35)22(36)31-8-10-32(11-9-31)23-27-14-29-34(23)15-4-2-1-3-5-15/h1-7,12-14,25H,8-11H2
• InChIKey: UASIPBPMROQSAG-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 130.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.47
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-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-(2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione (CID 59511201) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(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-(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-(2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(c2ncnn2-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-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione?

The InChIKey is UASIPBPMROQSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN10O2/c24-17-13-26-21(33-7-6-28-30-33)19-18(17)16(12-25-19)20(35)22(36)31-8-10-32(11-9-31)23-27-14-29-34(23)15-4-2-1-3-5-15/h1-7,12-14,25H,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-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-(2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 486.47 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 10 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-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 59511201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).