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

C38H37F2N14O6+ — CID 123251559

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

1-[4-[2-[3-[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]cyclopropanecarbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 123251559) has the molecular formula C38H37F2N14O6+ and a molecular weight of 823.80 g/mol. Its IUPAC name is 1-[4-[2-[3-[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]cyclopropanecarbonyl]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-[2-[3-[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]cyclopropanecarbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 123251559
• Molecular Formula: C38H37F2N14O6+
• Molecular Weight: 823.80 g/mol
• Exact Mass: 823.30
• IUPAC Name: 1-[4-[2-[3-[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]cyclopropanecarbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: CC(C)C(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4cc[n+](C5CC5C(=O)N5CCN(C(=O)C(=O)c6c[nH]c7c(-n8ccnn8)ncc(F)c67)CC5)n4)ncc(F)c23)CC1
• InChI: InChI=1S/C38H36F2N14O6/c1-20(2)35(57)48-5-9-50(10-6-48)37(59)32(56)23-17-42-30-28(23)25(40)19-44-34(30)54-14-13-52(47-54)26-15-21(26)36(58)49-7-11-51(12-8-49)38(60)31(55)22-16-41-29-27(22)24(39)18-43-33(29)53-4-3-45-46-53/h3-4,13-14,16-21,26H,5-12,15H2,1-2H3,(H-,41,42,43,44,47,55,56)/p+1
• InChIKey: VGJKTRGSQVKNJI-UHFFFAOYSA-O
• XLogP: 0.40
• TPSA: 225.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.80
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[3-[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]cyclopropanecarbonyl]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-[2-[3-[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]cyclopropanecarbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 123251559) is 1-[4-[2-[3-[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]cyclopropanecarbonyl]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-[2-[3-[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]cyclopropanecarbonyl]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-[2-[3-[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]cyclopropanecarbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is CC(C)C(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4cc[n+](C5CC5C(=O)N5CCN(C(=O)C(=O)c6c[nH]c7c(-n8ccnn8)ncc(F)c67)CC5)n4)ncc(F)c23)CC1.

What is the InChIKey of 1-[4-[2-[3-[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]cyclopropanecarbonyl]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 VGJKTRGSQVKNJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H36F2N14O6/c1-20(2)35(57)48-5-9-50(10-6-48)37(59)32(56)23-17-42-30-28(23)25(40)19-44-34(30)54-14-13-52(47-54)26-15-21(26)36(58)49-7-11-51(12-8-49)38(60)31(55)22-16-41-29-27(22)24(39)18-43-33(29)53-4-3-45-46-53/h3-4,13-14,16-21,26H,5-12,15H2,1-2H3,(H-,41,42,43,44,47,55,56)/p+1.

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

1-[4-[2-[3-[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]cyclopropanecarbonyl]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 823.80 g/mol, XLogP of 0.40, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]cyclopropanecarbonyl]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 123251559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).