1-[2-[4-[5-fluoro-6-[1-[[5-fluoro-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol

C52H49F4N18O2+ — CID 123436596

About 1-[2-[4-[5-fluoro-6-[1-[[5-fluoro-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol

1-[2-[4-[5-fluoro-6-[1-[[5-fluoro-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol (PubChem CID 123436596) has the molecular formula C52H49F4N18O2+ and a molecular weight of 1034.08 g/mol. Its IUPAC name is 1-[2-[4-[5-fluoro-6-[1-[[5-fluoro-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol.

Molecular Properties

• Compound Name: 1-[2-[4-[5-fluoro-6-[1-[[5-fluoro-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol
• PubChem CID: 123436596
• Molecular Formula: C52H49F4N18O2+
• Molecular Weight: 1034.08 g/mol
• Exact Mass: 1033.42
• IUPAC Name: 1-[2-[4-[5-fluoro-6-[1-[[5-fluoro-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol
• SMILES: Cn1cc(-c2cn3nc[n+](Cn4cc(-c5cn6ncnc(N7CCN(c8ncc(C(C)(O)c9ccc(F)cc9)cn8)CC7)c6c5F)cn4)c(N4CCN(c5ncc(C(C)(O)c6ccc(F)cc6)cn5)CC4)c3c2F)cn1
• InChI: InChI=1S/C52H49F4N18O2/c1-51(75,35-4-8-39(53)9-5-35)37-22-57-49(58-23-37)69-16-12-67(13-17-69)47-45-43(55)42(28-73(45)64-30-61-47)34-21-63-72(27-34)32-71-31-65-74-29-41(33-20-62-66(3)26-33)44(56)46(74)48(71)68-14-18-70(19-15-68)50-59-24-38(25-60-50)52(2,76)36-6-10-40(54)11-7-36/h4-11,20-31,75-76H,12-19,32H2,1-3H3/q+1
• InChIKey: GULAPKRCJNZPPD-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 191.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.08
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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-[5-fluoro-6-[1-[[5-fluoro-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol?

The IUPAC name of 1-[2-[4-[5-fluoro-6-[1-[[5-fluoro-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol (CID 123436596) is 1-[2-[4-[5-fluoro-6-[1-[[5-fluoro-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol.

What is the SMILES notation for 1-[2-[4-[5-fluoro-6-[1-[[5-fluoro-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol?

The canonical SMILES for 1-[2-[4-[5-fluoro-6-[1-[[5-fluoro-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol is Cn1cc(-c2cn3nc[n+](Cn4cc(-c5cn6ncnc(N7CCN(c8ncc(C(C)(O)c9ccc(F)cc9)cn8)CC7)c6c5F)cn4)c(N4CCN(c5ncc(C(C)(O)c6ccc(F)cc6)cn5)CC4)c3c2F)cn1.

What is the InChIKey of 1-[2-[4-[5-fluoro-6-[1-[[5-fluoro-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol?

The InChIKey is GULAPKRCJNZPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49F4N18O2/c1-51(75,35-4-8-39(53)9-5-35)37-22-57-49(58-23-37)69-16-12-67(13-17-69)47-45-43(55)42(28-73(45)64-30-61-47)34-21-63-72(27-34)32-71-31-65-74-29-41(33-20-62-66(3)26-33)44(56)46(74)48(71)68-14-18-70(19-15-68)50-59-24-38(25-60-50)52(2,76)36-6-10-40(54)11-7-36/h4-11,20-31,75-76H,12-19,32H2,1-3H3/q+1.

What are the key properties of 1-[2-[4-[5-fluoro-6-[1-[[5-fluoro-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol?

1-[2-[4-[5-fluoro-6-[1-[[5-fluoro-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol has a molecular weight of 1034.08 g/mol, XLogP of 4.74, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[5-fluoro-6-[1-[[5-fluoro-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 123436596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).