1-[4-[2-[[3-[4-fluoro-3-[2-oxo-2-(4-propanoylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methoxy]acetyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C36H35F2N14O7+ — CID 123162920

About 1-[4-[2-[[3-[4-fluoro-3-[2-oxo-2-(4-propanoylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methoxy]acetyl]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-oxo-2-(4-propanoylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methoxy]acetyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 123162920) has the molecular formula C36H35F2N14O7+ and a molecular weight of 813.76 g/mol. Its IUPAC name is 1-[4-[2-[[3-[4-fluoro-3-[2-oxo-2-(4-propanoylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methoxy]acetyl]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-oxo-2-(4-propanoylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methoxy]acetyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 123162920
• Molecular Formula: C36H35F2N14O7+
• Molecular Weight: 813.76 g/mol
• Exact Mass: 813.28
• IUPAC Name: 1-[4-[2-[[3-[4-fluoro-3-[2-oxo-2-(4-propanoylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methoxy]acetyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: CCC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4cc[n+](COCC(=O)N5CCN(C(=O)C(=O)c6c[nH]c7c(-n8ccnn8)ncc(F)c67)CC5)n4)ncc(F)c23)CC1
• InChI: InChI=1S/C36H34F2N14O7/c1-2-25(53)46-5-9-48(10-6-46)35(57)32(56)22-16-40-30-28(22)24(38)18-42-34(30)52-14-13-50(45-52)20-59-19-26(54)47-7-11-49(12-8-47)36(58)31(55)21-15-39-29-27(21)23(37)17-41-33(29)51-4-3-43-44-51/h3-4,13-18H,2,5-12,19-20H2,1H3,(H-,39,40,41,42,45,55,56)/p+1
• InChIKey: QKBVJJQIOTVFPC-UHFFFAOYSA-O
• XLogP: -0.44
• TPSA: 234.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.76
LogP ≤ 5	-0.44
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-[2-[[3-[4-fluoro-3-[2-oxo-2-(4-propanoylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methoxy]acetyl]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-oxo-2-(4-propanoylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methoxy]acetyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 123162920) is 1-[4-[2-[[3-[4-fluoro-3-[2-oxo-2-(4-propanoylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methoxy]acetyl]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-oxo-2-(4-propanoylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methoxy]acetyl]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-oxo-2-(4-propanoylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methoxy]acetyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is CCC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4cc[n+](COCC(=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-oxo-2-(4-propanoylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methoxy]acetyl]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 QKBVJJQIOTVFPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H34F2N14O7/c1-2-25(53)46-5-9-48(10-6-46)35(57)32(56)22-16-40-30-28(22)24(38)18-42-34(30)52-14-13-50(45-52)20-59-19-26(54)47-7-11-49(12-8-47)36(58)31(55)21-15-39-29-27(21)23(37)17-41-33(29)51-4-3-43-44-51/h3-4,13-18H,2,5-12,19-20H2,1H3,(H-,39,40,41,42,45,55,56)/p+1.

What are the key properties of 1-[4-[2-[[3-[4-fluoro-3-[2-oxo-2-(4-propanoylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methoxy]acetyl]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-oxo-2-(4-propanoylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methoxy]acetyl]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 813.76 g/mol, XLogP of -0.44, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[3-[4-fluoro-3-[2-oxo-2-(4-propanoylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methoxy]acetyl]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 123162920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).