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

C26H25FN8O — CID 118034467

IUPAC3-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-methyl-1,2-oxazole
SMILESCc1cc(-c2cc3c(N4CCN(c5ncc([C@H](C)c6ccc(F)cc6)cn5)CC4)ncnn3c2)no1
InChIInChI=1S/C26H25FN8O/c1-17-11-23(32-36-17)20-12-24-25(30-16-31-35(24)15-20)33-7-9-34(10-8-33)26-28-13-21(14-29-26)18(2)19-3-5-22(27)6-4-19/h3-6,11-16,18H,7-10H2,1-2H3/t18-/m1/s1
InChIKeyNOCRXJRWVSCKDV-GOSISDBHSA-N
MW484.54 g/mol
LogP4.10
Rot. Bonds5

About 3-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-methyl-1,2-oxazole

3-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-methyl-1,2-oxazole (PubChem CID 118034467) has the molecular formula C26H25FN8O and a molecular weight of 484.54 g/mol. Its IUPAC name is 3-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-methyl-1,2-oxazole
PubChem CID118034467
Molecular FormulaC26H25FN8O
Molecular Weight484.54 g/mol
Exact Mass484.21
IUPAC Name3-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-methyl-1,2-oxazole
SMILESCc1cc(-c2cc3c(N4CCN(c5ncc([C@H](C)c6ccc(F)cc6)cn5)CC4)ncnn3c2)no1
InChIInChI=1S/C26H25FN8O/c1-17-11-23(32-36-17)20-12-24-25(30-16-31-35(24)15-20)33-7-9-34(10-8-33)26-28-13-21(14-29-26)18(2)19-3-5-22(27)6-4-19/h3-6,11-16,18H,7-10H2,1-2H3/t18-/m1/s1
InChIKeyNOCRXJRWVSCKDV-GOSISDBHSA-N
XLogP4.10
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-Dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]isoxazole
CID 3011485
5-[3-(2,4-Bis-trifluoromethyl-phenyl)-isoxazol-5-ylmethyl]-2-(2,3-difluoro-phenyl)-5H-imidazo[4,5-d]pyridazine
CID 25138344
2-(2,3-Difluoro-phenyl)-5-[3-(4-trifluoromethyl-phenyl)-isoxazol-5-ylmethyl]-5H-imidazo[4,5-d]pyridazine
CID 46848900
5-[3-(4-Butyl-phenyl)-isoxazol-5-ylmethyl]-2-(2,3-difluoro-phenyl)-5H-imidazo[4,5-d]pyridazine
CID 57616056
3-[2,4-Bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
CID 57616066
5-{1-[3-(2,4-Bis-trifluoromethyl-phenyl)-isoxazol-5-yl]-ethyl}-2-(2,3-difluoro-phenyl)-5H-imidazo[4,5-d]pyridazine
CID 57616067
2-(2,3-Difluoro-phenyl)-5-[3-(6-trifluoromethyl-pyridin-3-yl)-isoxazol-5-ylmethyl]-5H-imidazo[4,5-d]pyridazine
CID 57616084
2-(2,3-Difluoro-phenyl)-5-(3-p-tolyl-isoxazol-5-ylmethyl)-5H-imidazo[4,5-d]pyridazine
CID 57616106
3-[1-[(2-Fluorophenyl)methyl]-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 86267517
5-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine
CID 118060057
3-(5-Cyclohexyl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 126591909
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-methyl-1,2-oxazole (CID 118034467) is 3-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-methyl-1,2-oxazole is Cc1cc(-c2cc3c(N4CCN(c5ncc([C@H](C)c6ccc(F)cc6)cn5)CC4)ncnn3c2)no1.
What is the InChIKey of 3-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-methyl-1,2-oxazole?
The InChIKey is NOCRXJRWVSCKDV-GOSISDBHSA-N. The full InChI is InChI=1S/C26H25FN8O/c1-17-11-23(32-36-17)20-12-24-25(30-16-31-35(24)15-20)33-7-9-34(10-8-33)26-28-13-21(14-29-26)18(2)19-3-5-22(27)6-4-19/h3-6,11-16,18H,7-10H2,1-2H3/t18-/m1/s1.
What are the key properties of 3-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-methyl-1,2-oxazole?
3-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-methyl-1,2-oxazole has a molecular weight of 484.54 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 118034467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).