1-[2-[(4-fluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

C42H33F2N12+ — CID 123532708

About 1-[2-[(4-fluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

1-[2-[(4-fluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 123532708) has the molecular formula C42H33F2N12+ and a molecular weight of 743.81 g/mol. Its IUPAC name is 1-[2-[(4-fluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 1-[2-[(4-fluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
• PubChem CID: 123532708
• Molecular Formula: C42H33F2N12+
• Molecular Weight: 743.81 g/mol
• Exact Mass: 743.29
• IUPAC Name: 1-[2-[(4-fluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
• SMILES: Cn1cc(-c2cnc3[nH]cc(-c4cn(Cc5ccc(F)cc5)[n+](-n5cc(-c6cnn(Cc7cccc(F)c7)c6)c6cc(-c7cnn(C)c7)cnc65)c4)c3c2)cn1
• InChI: InChI=1S/C42H33F2N12/c1-51-21-31(15-48-51)29-11-37-39(18-46-41(37)45-13-29)34-24-54(20-27-6-8-35(43)9-7-27)56(25-34)55-26-40(33-17-50-53(23-33)19-28-4-3-5-36(44)10-28)38-12-30(14-47-42(38)55)32-16-49-52(2)22-32/h3-18,21-26H,19-20H2,1-2H3,(H,45,46)/q+1
• InChIKey: IYOFLZWADNBDQU-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 108.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.81
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?

The IUPAC name of 1-[2-[(4-fluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 123532708) is 1-[2-[(4-fluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 1-[2-[(4-fluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?

The canonical SMILES for 1-[2-[(4-fluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is Cn1cc(-c2cnc3[nH]cc(-c4cn(Cc5ccc(F)cc5)[n+](-n5cc(-c6cnn(Cc7cccc(F)c7)c6)c6cc(-c7cnn(C)c7)cnc65)c4)c3c2)cn1.

What is the InChIKey of 1-[2-[(4-fluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?

The InChIKey is IYOFLZWADNBDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33F2N12/c1-51-21-31(15-48-51)29-11-37-39(18-46-41(37)45-13-29)34-24-54(20-27-6-8-35(43)9-7-27)56(25-34)55-26-40(33-17-50-53(23-33)19-28-4-3-5-36(44)10-28)38-12-30(14-47-42(38)55)32-16-49-52(2)22-32/h3-18,21-26H,19-20H2,1-2H3,(H,45,46)/q+1.

What are the key properties of 1-[2-[(4-fluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?

1-[2-[(4-fluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 743.81 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4-fluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 123532708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).