2-[5-[(4-fluorophenyl)methyl]-2-methylperoxysulfanylpyrrolo[2,3-b]pyrazin-6-yl]-1,3-oxazole

C17H13FN4O3S — CID 20770553

IUPAC2-[5-[(4-fluorophenyl)methyl]-2-methylperoxysulfanylpyrrolo[2,3-b]pyrazin-6-yl]-1,3-oxazole
SMILESCOOSc1cnc2c(cc(-c3ncco3)n2Cc2ccc(F)cc2)n1
InChIInChI=1S/C17H13FN4O3S/c1-23-25-26-15-9-20-16-13(21-15)8-14(17-19-6-7-24-17)22(16)10-11-2-4-12(18)5-3-11/h2-9H,10H2,1H3
InChIKeyZZLGVXHZMWURFA-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.86
Rot. Bonds6

About 2-[5-[(4-fluorophenyl)methyl]-2-methylperoxysulfanylpyrrolo[2,3-b]pyrazin-6-yl]-1,3-oxazole

2-[5-[(4-fluorophenyl)methyl]-2-methylperoxysulfanylpyrrolo[2,3-b]pyrazin-6-yl]-1,3-oxazole (PubChem CID 20770553) has the molecular formula C17H13FN4O3S and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methyl]-2-methylperoxysulfanylpyrrolo[2,3-b]pyrazin-6-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methyl]-2-methylperoxysulfanylpyrrolo[2,3-b]pyrazin-6-yl]-1,3-oxazole
PubChem CID20770553
Molecular FormulaC17H13FN4O3S
Molecular Weight372.38 g/mol
Exact Mass372.07
IUPAC Name2-[5-[(4-fluorophenyl)methyl]-2-methylperoxysulfanylpyrrolo[2,3-b]pyrazin-6-yl]-1,3-oxazole
SMILESCOOSc1cnc2c(cc(-c3ncco3)n2Cc2ccc(F)cc2)n1
InChIInChI=1S/C17H13FN4O3S/c1-23-25-26-15-9-20-16-13(21-15)8-14(17-19-6-7-24-17)22(16)10-11-2-4-12(18)5-3-11/h2-9H,10H2,1H3
InChIKeyZZLGVXHZMWURFA-UHFFFAOYSA-N
XLogP3.86
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-Methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,3-oxazole
CID 71550371
1-(3,4-Difluorobenzoyl)-3-[2-(furan-2-YL)-3H-imidazo[4,5-B]pyridin-3-YL]pyrrolidine
CID 87050858
1-(3-Fluoro-4-methylbenzoyl)-3-[2-(furan-2-YL)-3H-imidazo[4,5-B]pyridin-3-YL]pyrrolidine
CID 87050865
2-[[9-Ethyl-6-[[6-(1,3-oxazol-2-yl)-3-pyridinyl]methylamino]purin-2-yl]-(2-hydroxyethyl)amino]ethanol
CID 176264317
US9777003, Example 143
CID 118159570
1-(4-Fluorobenzoyl)-3-[2-(furan-2-YL)-3H-imidazo[4,5-B]pyridin-3-YL]pyrrolidine
CID 87050855
1-(3-Fluorobenzoyl)-3-[2-(furan-2-YL)-3H-imidazo[4,5-B]pyridin-3-YL]pyrrolidine
CID 87050857
1-(3,5-Difluorobenzoyl)-3-[2-(furan-2-YL)-3H-imidazo[4,5-B]pyridin-3-YL]pyrrolidine
CID 87050859
N-[(4-Fluorophenyl)methyl]-3-[2-(furan-2-YL)-3H-imidazo[4,5-B]pyridin-3-YL]pyrrolidine-1-carboxamide
CID 87050939
N-[(3-Fluorophenyl)methyl]-3-[2-(furan-2-YL)-3H-imidazo[4,5-B]pyridin-3-YL]pyrrolidine-1-carboxamide
CID 87050941
6-amino-2-(1-(2-fluorobenzyl)-5-(oxazol-2-yl)-1H-pyrazol-3-yl)-7-methyl-7H-purin-8(9H)-one
CID 56598119
2-[1-[(2-Fluorophenyl)methyl]-3-pyrimidin-2-ylpyrazol-5-yl]-1,3-oxazole
CID 56599054

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-2-methylperoxysulfanylpyrrolo[2,3-b]pyrazin-6-yl]-1,3-oxazole?
The IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-2-methylperoxysulfanylpyrrolo[2,3-b]pyrazin-6-yl]-1,3-oxazole (CID 20770553) is 2-[5-[(4-fluorophenyl)methyl]-2-methylperoxysulfanylpyrrolo[2,3-b]pyrazin-6-yl]-1,3-oxazole.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methyl]-2-methylperoxysulfanylpyrrolo[2,3-b]pyrazin-6-yl]-1,3-oxazole?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methyl]-2-methylperoxysulfanylpyrrolo[2,3-b]pyrazin-6-yl]-1,3-oxazole is COOSc1cnc2c(cc(-c3ncco3)n2Cc2ccc(F)cc2)n1.
What is the InChIKey of 2-[5-[(4-fluorophenyl)methyl]-2-methylperoxysulfanylpyrrolo[2,3-b]pyrazin-6-yl]-1,3-oxazole?
The InChIKey is ZZLGVXHZMWURFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3S/c1-23-25-26-15-9-20-16-13(21-15)8-14(17-19-6-7-24-17)22(16)10-11-2-4-12(18)5-3-11/h2-9H,10H2,1H3.
What are the key properties of 2-[5-[(4-fluorophenyl)methyl]-2-methylperoxysulfanylpyrrolo[2,3-b]pyrazin-6-yl]-1,3-oxazole?
2-[5-[(4-fluorophenyl)methyl]-2-methylperoxysulfanylpyrrolo[2,3-b]pyrazin-6-yl]-1,3-oxazole has a molecular weight of 372.38 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)methyl]-2-methylperoxysulfanylpyrrolo[2,3-b]pyrazin-6-yl]-1,3-oxazole is sourced from PubChem (CID 20770553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).