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 123385854

IUPAC1-(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
SMILESCc1cc(-c2cc3c(N4CCN(c5ncc(C(C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)on1
InChIInChI=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
InChIKeyDFXREMFPRPTDIO-UHFFFAOYSA-N
MW500.54 g/mol
LogP3.20
Rot. Bonds5

About 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

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 123385854) 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-(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 Name1-(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 CID123385854
Molecular FormulaC26H25FN8O2
Molecular Weight500.54 g/mol
Exact Mass500.21
IUPAC Name1-(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
SMILESCc1cc(-c2cc3c(N4CCN(c5ncc(C(C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)on1
InChIInChI=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
InChIKeyDFXREMFPRPTDIO-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-(3-methyl-1,2-oxazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol with MolForge

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Related Compounds

6-[(1~{r})-1-[8-Fluoranyl-6-(3-Methyl-1,2-Oxazol-5-Yl)-[1,2,4]triazolo[4,3-A]pyridin-3-Yl]ethyl]-1,6-Naphthyridin-5-One
CID 44180127
3,5-Dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]isoxazole
CID 3011485
2-(2,3-Difluoro-phenyl)-5-[3-(6-trifluoromethyl-pyridin-3-yl)-isoxazol-5-ylmethyl]-5H-imidazo[4,5-d]pyridazine
CID 57616084
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 76684453
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 76684455
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 76684742
2-amino-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90241323
(1S)-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 118032879
(1R)-1-(2-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 118032880
(1R)-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 118032883
(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol
CID 118032906
(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol
CID 118032909

Frequently Asked Questions

What is the IUPAC name of 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 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 123385854) is 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 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 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 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-UHFFFAOYSA-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.
What are the key properties of 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?
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 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 123385854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).