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;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazine

C48H44F2N20O7 — CID 157431683

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;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazine

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;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazine (PubChem CID 157431683) has the molecular formula C48H44F2N20O7 and a molecular weight of 1051.01 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;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazine.

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;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazine
• PubChem CID: 157431683
• Molecular Formula: C48H44F2N20O7
• Molecular Weight: 1051.01 g/mol
• Exact Mass: 1050.37
• 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;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazine
• SMILES: COc1nc(N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)n(-c2ccccc2)n1.COc1nc(N2CCNCC2)n(-c2ccccc2)n1.O=C(O)C(=O)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
• InChI: InChI=1S/C24H21FN10O3.C13H17N5O.C11H6FN5O3/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;1-19-12-15-13(17-9-7-14-8-10-17)18(16-12)11-5-3-2-4-6-11;12-6-4-14-10(17-2-1-15-16-17)8-7(6)5(3-13-8)9(18)11(19)20/h2-8,13-14,26H,9-12H2,1H3;2-6,14H,7-10H2,1H3;1-4,13H,(H,19,20)
• InChIKey: BQPQGOCZXNCGGR-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 308.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.01
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazine?

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;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazine (CID 157431683) 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;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazine.

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;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazine?

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;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazine is COc1nc(N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)n(-c2ccccc2)n1.COc1nc(N2CCNCC2)n(-c2ccccc2)n1.O=C(O)C(=O)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-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazine?

The InChIKey is BQPQGOCZXNCGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN10O3.C13H17N5O.C11H6FN5O3/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;1-19-12-15-13(17-9-7-14-8-10-17)18(16-12)11-5-3-2-4-6-11;12-6-4-14-10(17-2-1-15-16-17)8-7(6)5(3-13-8)9(18)11(19)20/h2-8,13-14,26H,9-12H2,1H3;2-6,14H,7-10H2,1H3;1-4,13H,(H,19,20).

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;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazine?

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;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazine has a molecular weight of 1051.01 g/mol, XLogP of 2.64, 12 rotatable bonds, 4 hydrogen bond donors, and 23 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;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazine is sourced from PubChem (CID 157431683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).