1-[4-[2-[4-fluoro-3-[2-(4-naphthalen-1-ylpiperazin-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

C48H43F2N14O3+ — CID 123421157

About 1-[4-[2-[4-fluoro-3-[2-(4-naphthalen-1-ylpiperazin-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-(4-naphthalen-1-ylpiperazin-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 123421157) has the molecular formula C48H43F2N14O3+ and a molecular weight of 901.96 g/mol. Its IUPAC name is 1-[4-[2-[4-fluoro-3-[2-(4-naphthalen-1-ylpiperazin-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-(4-naphthalen-1-ylpiperazin-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: 123421157
• Molecular Formula: C48H43F2N14O3+
• Molecular Weight: 901.96 g/mol
• Exact Mass: 901.36
• IUPAC Name: 1-[4-[2-[4-fluoro-3-[2-(4-naphthalen-1-ylpiperazin-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)CN4CCN(c5cccc6ccccc56)CC4)c[nH]c3c2-n2ccnn2)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
• InChI: InChI=1S/C48H42F2N14O3/c49-36-27-53-46(63-15-13-54-56-63)43-42(36)35(26-51-43)45(66)48(67)61-23-21-60(22-24-61)39(32-8-2-1-3-9-32)29-62-28-37(50)41-34(25-52-44(41)47(62)64-16-14-55-57-64)40(65)30-58-17-19-59(20-18-58)38-12-6-10-31-7-4-5-11-33(31)38/h1-16,25-28,39H,17-24,29-30H2,(H,51,53,66)/p+1
• InChIKey: RBMFGUYNXFYGRX-UHFFFAOYSA-O
• XLogP: 4.70
• TPSA: 173.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.96
LogP ≤ 5	4.70
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-[4-fluoro-3-[2-(4-naphthalen-1-ylpiperazin-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-(4-naphthalen-1-ylpiperazin-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 123421157) is 1-[4-[2-[4-fluoro-3-[2-(4-naphthalen-1-ylpiperazin-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-(4-naphthalen-1-ylpiperazin-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-(4-naphthalen-1-ylpiperazin-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)CN4CCN(c5cccc6ccccc56)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-(4-naphthalen-1-ylpiperazin-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 RBMFGUYNXFYGRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H42F2N14O3/c49-36-27-53-46(63-15-13-54-56-63)43-42(36)35(26-51-43)45(66)48(67)61-23-21-60(22-24-61)39(32-8-2-1-3-9-32)29-62-28-37(50)41-34(25-52-44(41)47(62)64-16-14-55-57-64)40(65)30-58-17-19-59(20-18-58)38-12-6-10-31-7-4-5-11-33(31)38/h1-16,25-28,39H,17-24,29-30H2,(H,51,53,66)/p+1.

What are the key properties of 1-[4-[2-[4-fluoro-3-[2-(4-naphthalen-1-ylpiperazin-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-(4-naphthalen-1-ylpiperazin-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 901.96 g/mol, XLogP of 4.70, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-fluoro-3-[2-(4-naphthalen-1-ylpiperazin-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 123421157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).