(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methyl-1,2-oxazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

C26H25FN8O2 — CID 118032968

About (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methyl-1,2-oxazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methyl-1,2-oxazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 118032968) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methyl-1,2-oxazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methyl-1,2-oxazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• PubChem CID: 118032968
• Molecular Formula: C26H25FN8O2
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.21
• IUPAC Name: (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methyl-1,2-oxazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• SMILES: Cc1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)on1
• InChI: InChI=1S/C26H25FN8O2/c1-17-11-23(37-32-17)18-12-22-24(30-16-31-35(22)15-18)33-7-9-34(10-8-33)25-28-13-20(14-29-25)26(2,36)19-3-5-21(27)6-4-19/h3-6,11-16,36H,7-10H2,1-2H3/t26-/m0/s1
• InChIKey: DFXREMFPRPTDIO-SANMLTNESA-N
• XLogP: 3.20
• TPSA: 108.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methyl-1,2-oxazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?

The IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methyl-1,2-oxazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 118032968) is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methyl-1,2-oxazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

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

The canonical SMILES for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methyl-1,2-oxazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is Cc1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)on1.

What is the InChIKey of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methyl-1,2-oxazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?

The InChIKey is DFXREMFPRPTDIO-SANMLTNESA-N. The full InChI is InChI=1S/C26H25FN8O2/c1-17-11-23(37-32-17)18-12-22-24(30-16-31-35(22)15-18)33-7-9-34(10-8-33)25-28-13-20(14-29-25)26(2,36)19-3-5-21(27)6-4-19/h3-6,11-16,36H,7-10H2,1-2H3/t26-/m0/s1.

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

(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methyl-1,2-oxazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 500.54 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methyl-1,2-oxazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 118032968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).