1-[4-[5-[3-[4-fluoro-3-[2-[4-(2-methylcyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxolane-2-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C43H45F2N14O7+ — CID 123543592

About 1-[4-[5-[3-[4-fluoro-3-[2-[4-(2-methylcyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxolane-2-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[4-[5-[3-[4-fluoro-3-[2-[4-(2-methylcyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxolane-2-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 123543592) has the molecular formula C43H45F2N14O7+ and a molecular weight of 907.92 g/mol. Its IUPAC name is 1-[4-[5-[3-[4-fluoro-3-[2-[4-(2-methylcyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxolane-2-carbonyl]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-[5-[3-[4-fluoro-3-[2-[4-(2-methylcyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxolane-2-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 123543592
• Molecular Formula: C43H45F2N14O7+
• Molecular Weight: 907.92 g/mol
• Exact Mass: 907.36
• IUPAC Name: 1-[4-[5-[3-[4-fluoro-3-[2-[4-(2-methylcyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxolane-2-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: CC1CCCCC1C(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4cc[n+](C5CCC(C(=O)N6CCN(C(=O)C(=O)c7c[nH]c8c(-n9ccnn9)ncc(F)c78)CC6)O5)n4)ncc(F)c23)CC1
• InChI: InChI=1S/C43H44F2N14O7/c1-24-4-2-3-5-25(24)40(62)53-10-14-55(15-11-53)42(64)37(61)27-21-47-35-33(27)29(45)23-49-39(35)59-19-18-57(52-59)31-7-6-30(66-31)41(63)54-12-16-56(17-13-54)43(65)36(60)26-20-46-34-32(26)28(44)22-48-38(34)58-9-8-50-51-58/h8-9,18-25,30-31H,2-7,10-17H2,1H3,(H-,46,47,48,49,52,60,61)/p+1
• InChIKey: AVTMUUOENQGBPJ-UHFFFAOYSA-O
• XLogP: 1.68
• TPSA: 234.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.92
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[5-[3-[4-fluoro-3-[2-[4-(2-methylcyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxolane-2-carbonyl]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-[5-[3-[4-fluoro-3-[2-[4-(2-methylcyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxolane-2-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 123543592) is 1-[4-[5-[3-[4-fluoro-3-[2-[4-(2-methylcyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxolane-2-carbonyl]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-[5-[3-[4-fluoro-3-[2-[4-(2-methylcyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxolane-2-carbonyl]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-[5-[3-[4-fluoro-3-[2-[4-(2-methylcyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxolane-2-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is CC1CCCCC1C(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4cc[n+](C5CCC(C(=O)N6CCN(C(=O)C(=O)c7c[nH]c8c(-n9ccnn9)ncc(F)c78)CC6)O5)n4)ncc(F)c23)CC1.

What is the InChIKey of 1-[4-[5-[3-[4-fluoro-3-[2-[4-(2-methylcyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxolane-2-carbonyl]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 AVTMUUOENQGBPJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H44F2N14O7/c1-24-4-2-3-5-25(24)40(62)53-10-14-55(15-11-53)42(64)37(61)27-21-47-35-33(27)29(45)23-49-39(35)59-19-18-57(52-59)31-7-6-30(66-31)41(63)54-12-16-56(17-13-54)43(65)36(60)26-20-46-34-32(26)28(44)22-48-38(34)58-9-8-50-51-58/h8-9,18-25,30-31H,2-7,10-17H2,1H3,(H-,46,47,48,49,52,60,61)/p+1.

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

1-[4-[5-[3-[4-fluoro-3-[2-[4-(2-methylcyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxolane-2-carbonyl]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 907.92 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[3-[4-fluoro-3-[2-[4-(2-methylcyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxolane-2-carbonyl]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 123543592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).