2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

C26H23F4N9O — CID 134590972

About 2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 134590972) has the molecular formula C26H23F4N9O and a molecular weight of 553.52 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• PubChem CID: 134590972
• Molecular Formula: C26H23F4N9O
• Molecular Weight: 553.52 g/mol
• Exact Mass: 553.20
• IUPAC Name: 2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-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(O)(c6ccc(F)cc6)C(F)(F)F)cn5)CC4)ncnn3c2)cn1
• InChI: InChI=1S/C26H23F4N9O/c1-36-14-18(11-34-36)17-10-22-23(33-16-35-39(22)15-17)37-6-8-38(9-7-37)24-31-12-20(13-32-24)25(40,26(28,29)30)19-2-4-21(27)5-3-19/h2-5,10-16,40H,6-9H2,1H3
• InChIKey: MNVSESFQBBSQSG-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 100.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.52
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 134590972) is 2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-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 2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?

The canonical SMILES for 2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-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(O)(c6ccc(F)cc6)C(F)(F)F)cn5)CC4)ncnn3c2)cn1.

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

The InChIKey is MNVSESFQBBSQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N9O/c1-36-14-18(11-34-36)17-10-22-23(33-16-35-39(22)15-17)37-6-8-38(9-7-37)24-31-12-20(13-32-24)25(40,26(28,29)30)19-2-4-21(27)5-3-19/h2-5,10-16,40H,6-9H2,1H3.

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

2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 553.52 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 134590972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).