1-[4-[2-[4-fluoro-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenylethyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C₄₄H₄₀F₂N₁₅O₄+ — CID 123880511

About 1-[4-[2-[4-fluoro-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenylethyl]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-[4-fluoro-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenylethyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 123880511) has the molecular formula C₄₄H₄₀F₂N₁₅O₄+ and a molecular weight of 880.90 g/mol. Its IUPAC name is 1-[4-[2-[4-fluoro-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenylethyl]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-[4-fluoro-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenylethyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 123880511
• Molecular Formula: C₄₄H₄₀F₂N₁₅O₄+
• Molecular Weight: 880.90 g/mol
• Exact Mass: 880.34
• IUPAC Name: 1-[4-[2-[4-fluoro-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenylethyl]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(C[n+]2cc(F)c3c(C(=O)C(=O)N4CCN(Cc5ccccn5)CC4)c[nH]c3c2-n2ccnn2)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
• InChI: InChI=1S/C44H39F2N15O4/c45-32-24-50-41(60-12-10-51-53-60)37-35(32)30(22-48-37)39(62)44(65)58-20-18-56(19-21-58)34(28-6-2-1-3-7-28)27-59-26-33(46)36-31(23-49-38(36)42(59)61-13-11-52-54-61)40(63)43(64)57-16-14-55(15-17-57)25-29-8-4-5-9-47-29/h1-13,22-24,26,34H,14-21,25,27H2,(H,48,50,62)/p+1
• InChIKey: MYKDLKPBJQNAHU-UHFFFAOYSA-O
• XLogP: 2.46
• TPSA: 203.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.90
LogP ≤ 5	2.46
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-[4-fluoro-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenylethyl]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-[4-fluoro-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenylethyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 123880511) is 1-[4-[2-[4-fluoro-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenylethyl]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-[4-fluoro-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenylethyl]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-[4-fluoro-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenylethyl]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(C[n+]2cc(F)c3c(C(=O)C(=O)N4CCN(Cc5ccccn5)CC4)c[nH]c3c2-n2ccnn2)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.

What is the InChIKey of 1-[4-[2-[4-fluoro-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenylethyl]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 MYKDLKPBJQNAHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H39F2N15O4/c45-32-24-50-41(60-12-10-51-53-60)37-35(32)30(22-48-37)39(62)44(65)58-20-18-56(19-21-58)34(28-6-2-1-3-7-28)27-59-26-33(46)36-31(23-49-38(36)42(59)61-13-11-52-54-61)40(63)43(64)57-16-14-55(15-17-57)25-29-8-4-5-9-47-29/h1-13,22-24,26,34H,14-21,25,27H2,(H,48,50,62)/p+1.

What are the key properties of 1-[4-[2-[4-fluoro-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenylethyl]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-[4-fluoro-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenylethyl]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 880.90 g/mol, XLogP of 2.46, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-fluoro-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenylethyl]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 123880511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123880511 — identifiers, structure, computed properties (public domain)

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