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

C26H24F3N9O — CID 118032951

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

(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol (PubChem CID 118032951) has the molecular formula C26H24F3N9O and a molecular weight of 535.53 g/mol. Its IUPAC name is (1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol.

Molecular Properties

• Compound Name: (1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol
• PubChem CID: 118032951
• Molecular Formula: C26H24F3N9O
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.21
• IUPAC Name: (1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol
• SMILES: Cn1cc(-c2cc3c(N4CCN(c5ncc([C@](C)(O)c6c(F)cc(F)cc6F)cn5)CC4)ncnn3c2)cn1
• InChI: InChI=1S/C26H24F3N9O/c1-26(39,23-20(28)8-19(27)9-21(23)29)18-11-30-25(31-12-18)37-5-3-36(4-6-37)24-22-7-16(14-38(22)34-15-32-24)17-10-33-35(2)13-17/h7-15,39H,3-6H2,1-2H3/t26-/m0/s1
• InChIKey: YISJTIDDJGJMNB-SANMLTNESA-N
• XLogP: 2.92
• TPSA: 100.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol (CID 118032951) is (1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol.

What is the SMILES notation for (1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol?

The canonical SMILES for (1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol is Cn1cc(-c2cc3c(N4CCN(c5ncc([C@](C)(O)c6c(F)cc(F)cc6F)cn5)CC4)ncnn3c2)cn1.

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

The InChIKey is YISJTIDDJGJMNB-SANMLTNESA-N. The full InChI is InChI=1S/C26H24F3N9O/c1-26(39,23-20(28)8-19(27)9-21(23)29)18-11-30-25(31-12-18)37-5-3-36(4-6-37)24-22-7-16(14-38(22)34-15-32-24)17-10-33-35(2)13-17/h7-15,39H,3-6H2,1-2H3/t26-/m0/s1.

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

(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol has a molecular weight of 535.53 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol is sourced from PubChem (CID 118032951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).