1-[4-[6-[3-[3-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]hexanoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C44H49F2N14O6+ — CID 123722499

About 1-[4-[6-[3-[3-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]hexanoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[4-[6-[3-[3-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]hexanoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 123722499) has the molecular formula C44H49F2N14O6+ and a molecular weight of 907.96 g/mol. Its IUPAC name is 1-[4-[6-[3-[3-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]hexanoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-[6-[3-[3-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]hexanoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 123722499
• Molecular Formula: C44H49F2N14O6+
• Molecular Weight: 907.96 g/mol
• Exact Mass: 907.39
• IUPAC Name: 1-[4-[6-[3-[3-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]hexanoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: O=C(C(=O)N1CCN(C(=O)CCCCC[n+]2ccn(-c3ncc(F)c4c(C(=O)C(=O)N5CCN(C(=O)CCC6CCCC6)CC5)c[nH]c34)n2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
• InChI: InChI=1S/C44H48F2N14O6/c45-31-26-49-41(59-13-11-51-52-59)37-35(31)29(24-47-37)39(63)43(65)56-18-14-54(15-19-56)33(61)8-2-1-5-12-58-22-23-60(53-58)42-38-36(32(46)27-50-42)30(25-48-38)40(64)44(66)57-20-16-55(17-21-57)34(62)10-9-28-6-3-4-7-28/h11,13,22-28H,1-10,12,14-21H2,(H-,47,48,49,50,53,63,64)/p+1
• InChIKey: DXJQOILFHVLFLA-UHFFFAOYSA-O
• XLogP: 2.71
• TPSA: 225.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.96
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[3-[3-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]hexanoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-[4-[6-[3-[3-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]hexanoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 123722499) is 1-[4-[6-[3-[3-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]hexanoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[4-[6-[3-[3-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]hexanoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-[4-[6-[3-[3-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]hexanoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)CCCCC[n+]2ccn(-c3ncc(F)c4c(C(=O)C(=O)N5CCN(C(=O)CCC6CCCC6)CC5)c[nH]c34)n2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.

What is the InChIKey of 1-[4-[6-[3-[3-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]hexanoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is DXJQOILFHVLFLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H48F2N14O6/c45-31-26-49-41(59-13-11-51-52-59)37-35(31)29(24-47-37)39(63)43(65)56-18-14-54(15-19-56)33(61)8-2-1-5-12-58-22-23-60(53-58)42-38-36(32(46)27-50-42)30(25-48-38)40(64)44(66)57-20-16-55(17-21-57)34(62)10-9-28-6-3-4-7-28/h11,13,22-28H,1-10,12,14-21H2,(H-,47,48,49,50,53,63,64)/p+1.

What are the key properties of 1-[4-[6-[3-[3-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]hexanoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-[4-[6-[3-[3-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]hexanoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 907.96 g/mol, XLogP of 2.71, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[3-[3-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]hexanoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 123722499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).