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

C26H25FN8O2 — CID 123250232

IUPAC1-(4-fluorophenyl)-1-[2-[4-[6-(5-methyl-1,2-oxazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESCc1cc(-c2cc3c(N4CCN(c5ncc(C(C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)no1
InChIInChI=1S/C26H25FN8O2/c1-17-11-22(32-37-17)18-12-23-24(30-16-31-35(23)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
InChIKeyWQPDKNOXWPGRIZ-UHFFFAOYSA-N
MW500.54 g/mol
LogP3.20
Rot. Bonds5

About 1-(4-fluorophenyl)-1-[2-[4-[6-(5-methyl-1,2-oxazol-3-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-(5-methyl-1,2-oxazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 123250232) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[2-[4-[6-(5-methyl-1,2-oxazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-[2-[4-[6-(5-methyl-1,2-oxazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
PubChem CID123250232
Molecular FormulaC26H25FN8O2
Molecular Weight500.54 g/mol
Exact Mass500.21
IUPAC Name1-(4-fluorophenyl)-1-[2-[4-[6-(5-methyl-1,2-oxazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESCc1cc(-c2cc3c(N4CCN(c5ncc(C(C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)no1
InChIInChI=1S/C26H25FN8O2/c1-17-11-22(32-37-17)18-12-23-24(30-16-31-35(23)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
InChIKeyWQPDKNOXWPGRIZ-UHFFFAOYSA-N
XLogP3.20
TPSA108.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-[2-[4-[6-(5-methyl-1,2-oxazol-3-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-(5-methyl-1,2-oxazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 123250232) is 1-(4-fluorophenyl)-1-[2-[4-[6-(5-methyl-1,2-oxazol-3-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-(5-methyl-1,2-oxazol-3-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-(5-methyl-1,2-oxazol-3-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)no1.
What is the InChIKey of 1-(4-fluorophenyl)-1-[2-[4-[6-(5-methyl-1,2-oxazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The InChIKey is WQPDKNOXWPGRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O2/c1-17-11-22(32-37-17)18-12-23-24(30-16-31-35(23)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.
What are the key properties of 1-(4-fluorophenyl)-1-[2-[4-[6-(5-methyl-1,2-oxazol-3-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-(5-methyl-1,2-oxazol-3-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 1-(4-fluorophenyl)-1-[2-[4-[6-(5-methyl-1,2-oxazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 123250232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).