1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(Z)-3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]prop-2-enyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

C52H48F2N18O — CID 138630489

About 1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(Z)-3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]prop-2-enyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(Z)-3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]prop-2-enyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 138630489) has the molecular formula C52H48F2N18O and a molecular weight of 979.08 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(Z)-3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]prop-2-enyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(Z)-3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]prop-2-enyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• PubChem CID: 138630489
• Molecular Formula: C52H48F2N18O
• Molecular Weight: 979.08 g/mol
• Exact Mass: 978.42
• IUPAC Name: 1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(Z)-3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]prop-2-enyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• SMILES: Cn1cc(-c2cc3c(N4CCN(c5ncc(/C(=C\Cn6cc(-c7cc8c(N9CCN(c%10ncc(C(C)(O)c%11ccc(F)cc%11)cn%10)CC9)ncnn8c7)cn6)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
• InChI: InChI=1S/C52H48F2N18O/c1-52(73,41-5-9-44(54)10-6-41)42-27-57-51(58-28-42)69-19-15-67(16-20-69)49-47-22-37(32-72(47)64-34-60-49)40-26-62-70(30-40)12-11-45(35-3-7-43(53)8-4-35)38-23-55-50(56-24-38)68-17-13-66(14-18-68)48-46-21-36(31-71(46)63-33-59-48)39-25-61-65(2)29-39/h3-11,21-34,73H,12-20H2,1-2H3/b45-11-
• InChIKey: OYBWUCLYXGKIHI-AOPXGISHSA-N
• XLogP: 5.94
• TPSA: 180.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.08
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(Z)-3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]prop-2-enyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?

The IUPAC name of 1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(Z)-3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]prop-2-enyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 138630489) is 1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(Z)-3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]prop-2-enyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

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

The canonical SMILES for 1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(Z)-3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]prop-2-enyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is Cn1cc(-c2cc3c(N4CCN(c5ncc(/C(=C\Cn6cc(-c7cc8c(N9CCN(c%10ncc(C(C)(O)c%11ccc(F)cc%11)cn%10)CC9)ncnn8c7)cn6)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.

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

The InChIKey is OYBWUCLYXGKIHI-AOPXGISHSA-N. The full InChI is InChI=1S/C52H48F2N18O/c1-52(73,41-5-9-44(54)10-6-41)42-27-57-51(58-28-42)69-19-15-67(16-20-69)49-47-22-37(32-72(47)64-34-60-49)40-26-62-70(30-40)12-11-45(35-3-7-43(53)8-4-35)38-23-55-50(56-24-38)68-17-13-66(14-18-68)48-46-21-36(31-71(46)63-33-59-48)39-25-61-65(2)29-39/h3-11,21-34,73H,12-20H2,1-2H3/b45-11-.

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

1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(Z)-3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]prop-2-enyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 979.08 g/mol, XLogP of 5.94, 12 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(Z)-3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]prop-2-enyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 138630489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).