N-(4-methylperoxysulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide

C21H15F3N4O3S — CID 123795838

IUPACN-(4-methylperoxysulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
SMILESCOOSc1ccc(NC(=O)c2cn3c(-c4ccc(C(F)(F)F)cc4)cnc3cn2)cc1
InChIInChI=1S/C21H15F3N4O3S/c1-30-31-32-16-8-6-15(7-9-16)27-20(29)17-12-28-18(10-26-19(28)11-25-17)13-2-4-14(5-3-13)21(22,23)24/h2-12H,1H3,(H,27,29)
InChIKeyCTGAXNRGAGECRX-UHFFFAOYSA-N
MW460.44 g/mol
LogP5.25
Rot. Bonds6

About N-(4-methylperoxysulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide

N-(4-methylperoxysulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide (PubChem CID 123795838) has the molecular formula C21H15F3N4O3S and a molecular weight of 460.44 g/mol. Its IUPAC name is N-(4-methylperoxysulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

Compound NameN-(4-methylperoxysulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
PubChem CID123795838
Molecular FormulaC21H15F3N4O3S
Molecular Weight460.44 g/mol
Exact Mass460.08
IUPAC NameN-(4-methylperoxysulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
SMILESCOOSc1ccc(NC(=O)c2cn3c(-c4ccc(C(F)(F)F)cc4)cnc3cn2)cc1
InChIInChI=1S/C21H15F3N4O3S/c1-30-31-32-16-8-6-15(7-9-16)27-20(29)17-12-28-18(10-26-19(28)11-25-17)13-2-4-14(5-3-13)21(22,23)24/h2-12H,1H3,(H,27,29)
InChIKeyCTGAXNRGAGECRX-UHFFFAOYSA-N
XLogP5.25
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(4-ethyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
CID 90157578
N-[2-(4-fluorophenyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
CID 90157225
N-(5-cyano-1H-imidazol-4-yl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
CID 90157138
N-[5-(hydrazinylidenecarbamoyl)-2-pyridinyl]-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
CID 90176020
N-(6-chloro-3-pyridinyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
CID 74767851
N-(3-fluoro-2-pyridinyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
CID 90157696
N-(4-methoxy-2-pyridinyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
CID 90157643
N-(6-chloro-5-methyl-3-pyridinyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
CID 90157070
methyl 3-(4-hydroxyphenyl)imidazo[1,2-a]pyrazine-6-carboxylate
CID 136961324
N-(5-bromopyrazin-2-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
CID 74766869
6-N-(6-chloro-3-pyridinyl)-6-N-methyl-3-N-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-3,6-dicarboxamide
CID 90157600
N-(4-isocyanophenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
CID 123830337

Frequently Asked Questions

What is the IUPAC name of N-(4-methylperoxysulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide?
The IUPAC name of N-(4-methylperoxysulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide (CID 123795838) is N-(4-methylperoxysulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide.
What is the SMILES notation for N-(4-methylperoxysulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide?
The canonical SMILES for N-(4-methylperoxysulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide is COOSc1ccc(NC(=O)c2cn3c(-c4ccc(C(F)(F)F)cc4)cnc3cn2)cc1.
What is the InChIKey of N-(4-methylperoxysulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide?
The InChIKey is CTGAXNRGAGECRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3S/c1-30-31-32-16-8-6-15(7-9-16)27-20(29)17-12-28-18(10-26-19(28)11-25-17)13-2-4-14(5-3-13)21(22,23)24/h2-12H,1H3,(H,27,29).
What are the key properties of N-(4-methylperoxysulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide?
N-(4-methylperoxysulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 460.44 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylperoxysulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 123795838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).