[4-[2-amino-4-(4-fluoro-3-pyrazin-2-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate

C21H15F4N5O4S — CID 24986578

IUPAC[4-[2-amino-4-(4-fluoro-3-pyrazin-2-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate
SMILESCN1C(=O)C(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)(c2ccc(F)c(-c3cnccn3)c2)N=C1N
InChIInChI=1S/C21H15F4N5O4S/c1-30-18(31)20(29-19(30)26,12-2-5-14(6-3-12)34-35(32,33)21(23,24)25)13-4-7-16(22)15(10-13)17-11-27-8-9-28-17/h2-11H,1H3,(H2,26,29)
InChIKeyVVHKTOWGPBBWDI-UHFFFAOYSA-N
MW509.44 g/mol
LogP2.54
Rot. Bonds5

About [4-[2-amino-4-(4-fluoro-3-pyrazin-2-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate

[4-[2-amino-4-(4-fluoro-3-pyrazin-2-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate (PubChem CID 24986578) has the molecular formula C21H15F4N5O4S and a molecular weight of 509.44 g/mol. Its IUPAC name is [4-[2-amino-4-(4-fluoro-3-pyrazin-2-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-(4-fluoro-3-pyrazin-2-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate
PubChem CID24986578
Molecular FormulaC21H15F4N5O4S
Molecular Weight509.44 g/mol
Exact Mass509.08
IUPAC Name[4-[2-amino-4-(4-fluoro-3-pyrazin-2-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate
SMILESCN1C(=O)C(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)(c2ccc(F)c(-c3cnccn3)c2)N=C1N
InChIInChI=1S/C21H15F4N5O4S/c1-30-18(31)20(29-19(30)26,12-2-5-14(6-3-12)34-35(32,33)21(23,24)25)13-4-7-16(22)15(10-13)17-11-27-8-9-28-17/h2-11H,1H3,(H2,26,29)
InChIKeyVVHKTOWGPBBWDI-UHFFFAOYSA-N
XLogP2.54
TPSA127.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(4-methoxy-3-(trifluoromethyl)phenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11532248
2-amino-4-(3-fluoro-4-methoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11632510
(4S)-2-amino-4-(4-fluoro-3-(2-fluoropyridin-3-yl)phenyl)-4-(4-methoxy-3-methylphenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 44631933
(4R)-2-amino-4-(4-fluoro-3-(2-fluoropyridin-3-yl)phenyl)-4-(4-methoxy-3-methylphenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 45488105
2-amino-4-(3-(2-fluoropyridin-3-yl)phenyl)-1-methyl-4-(4-(trifluoromethoxy)phenyl)-1H-imidazol-5(4H)-one
CID 45488111
2-amino-4-(3-(2-fluoropyridin-3-yl)phenyl)-4-(4-methoxy-3-methylphenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 45488119
2-Amino-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
CID 45488121
(R)-2-amino-4-(3-(2-fluoropyridin-3-yl)phenyl)-1-methyl-4-(4-(trifluoromethoxy)phenyl)-1H-imidazol-5(4H)-one
CID 52946950
2-Amino-3-cyclohexyl-5-(4-methoxyphenyl)-5-(3-pyridin-2-ylphenyl)imidazol-4-one
CID 76324854
2-amino-4-(3-(2-methoxypyridin-3-yl)phenyl)-1-methyl-4-(4-(trifluoromethoxy)phenyl)-1H-imidazol-5(4H)-one
CID 45488112
2-amino-4-(3-(6-methoxypyridin-3-yl)phenyl)-1-methyl-4-(4-(trifluoromethoxy)phenyl)-1H-imidazol-5(4H)-one
CID 45488116
(R)-2-amino-4-(3-(2-fluoropyridin-3-yl)phenyl)-4-(4-methoxyphenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 52940827

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-(4-fluoro-3-pyrazin-2-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-amino-4-(4-fluoro-3-pyrazin-2-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate (CID 24986578) is [4-[2-amino-4-(4-fluoro-3-pyrazin-2-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-amino-4-(4-fluoro-3-pyrazin-2-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-amino-4-(4-fluoro-3-pyrazin-2-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate is CN1C(=O)C(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)(c2ccc(F)c(-c3cnccn3)c2)N=C1N.
What is the InChIKey of [4-[2-amino-4-(4-fluoro-3-pyrazin-2-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is VVHKTOWGPBBWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O4S/c1-30-18(31)20(29-19(30)26,12-2-5-14(6-3-12)34-35(32,33)21(23,24)25)13-4-7-16(22)15(10-13)17-11-27-8-9-28-17/h2-11H,1H3,(H2,26,29).
What are the key properties of [4-[2-amino-4-(4-fluoro-3-pyrazin-2-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
[4-[2-amino-4-(4-fluoro-3-pyrazin-2-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 509.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-(4-fluoro-3-pyrazin-2-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 24986578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).