1-(4-fluorophenyl)-1-[2-[4-[1-[(4-fluorophenyl)-hydroxy-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-1-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

C49H45F2N18O2+ — CID 123926282

About 1-(4-fluorophenyl)-1-[2-[4-[1-[(4-fluorophenyl)-hydroxy-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-1-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

1-(4-fluorophenyl)-1-[2-[4-[1-[(4-fluorophenyl)-hydroxy-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-1-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 123926282) has the molecular formula C49H45F2N18O2+ and a molecular weight of 956.02 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[2-[4-[1-[(4-fluorophenyl)-hydroxy-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-1-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-1-[2-[4-[1-[(4-fluorophenyl)-hydroxy-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-1-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• PubChem CID: 123926282
• Molecular Formula: C49H45F2N18O2+
• Molecular Weight: 956.02 g/mol
• Exact Mass: 955.39
• IUPAC Name: 1-(4-fluorophenyl)-1-[2-[4-[1-[(4-fluorophenyl)-hydroxy-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-1-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• SMILES: CC(O)(c1ccc(F)cc1)c1cnc(N2CCN(c3nc[n+](C(O)(c4ccc(F)cc4)c4cnc(N5CCN(c6ncnn7cc(-c8cn[nH]c8)cc67)CC5)nc4)n4cc(-c5cn[nH]c5)cc34)CC2)nc1
• InChI: InChI=1S/C49H45F2N18O2/c1-48(70,36-2-6-40(50)7-3-36)38-24-52-46(53-25-38)65-16-12-64(13-17-65)45-43-19-33(35-22-60-61-23-35)29-68(43)69(31-57-45)49(71,37-4-8-41(51)9-5-37)39-26-54-47(55-27-39)66-14-10-63(11-15-66)44-42-18-32(34-20-58-59-21-34)28-67(42)62-30-56-44/h2-9,18-31,70-71H,10-17H2,1H3,(H,58,59)(H,60,61)/q+1
• InChIKey: YPWRPDFSGHWVFU-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 213.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.02
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-[2-[4-[1-[(4-fluorophenyl)-hydroxy-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-1-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?

The IUPAC name of 1-(4-fluorophenyl)-1-[2-[4-[1-[(4-fluorophenyl)-hydroxy-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-1-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 123926282) is 1-(4-fluorophenyl)-1-[2-[4-[1-[(4-fluorophenyl)-hydroxy-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-1-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

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

The canonical SMILES for 1-(4-fluorophenyl)-1-[2-[4-[1-[(4-fluorophenyl)-hydroxy-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-1-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is CC(O)(c1ccc(F)cc1)c1cnc(N2CCN(c3nc[n+](C(O)(c4ccc(F)cc4)c4cnc(N5CCN(c6ncnn7cc(-c8cn[nH]c8)cc67)CC5)nc4)n4cc(-c5cn[nH]c5)cc34)CC2)nc1.

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

The InChIKey is YPWRPDFSGHWVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45F2N18O2/c1-48(70,36-2-6-40(50)7-3-36)38-24-52-46(53-25-38)65-16-12-64(13-17-65)45-43-19-33(35-22-60-61-23-35)29-68(43)69(31-57-45)49(71,37-4-8-41(51)9-5-37)39-26-54-47(55-27-39)66-14-10-63(11-15-66)44-42-18-32(34-20-58-59-21-34)28-67(42)62-30-56-44/h2-9,18-31,70-71H,10-17H2,1H3,(H,58,59)(H,60,61)/q+1.

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

1-(4-fluorophenyl)-1-[2-[4-[1-[(4-fluorophenyl)-hydroxy-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-1-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 956.02 g/mol, XLogP of 3.95, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-1-[2-[4-[1-[(4-fluorophenyl)-hydroxy-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-1-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 123926282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).