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

C22H16F4N4O4S — CID 24986226

IUPAC[4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate
SMILESCN1C(=O)C(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)(c2ccc(F)c(-c3cccnc3)c2)N=C1N
InChIInChI=1S/C22H16F4N4O4S/c1-30-19(31)21(29-20(30)27,14-4-7-16(8-5-14)34-35(32,33)22(24,25)26)15-6-9-18(23)17(11-15)13-3-2-10-28-12-13/h2-12H,1H3,(H2,27,29)
InChIKeyBFELXZMXRKOGOO-UHFFFAOYSA-N
MW508.45 g/mol
LogP3.15
Rot. Bonds5

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

[4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate (PubChem CID 24986226) has the molecular formula C22H16F4N4O4S and a molecular weight of 508.45 g/mol. Its IUPAC name is [4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate
PubChem CID24986226
Molecular FormulaC22H16F4N4O4S
Molecular Weight508.45 g/mol
Exact Mass508.08
IUPAC Name[4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate
SMILESCN1C(=O)C(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)(c2ccc(F)c(-c3cccnc3)c2)N=C1N
InChIInChI=1S/C22H16F4N4O4S/c1-30-19(31)21(29-20(30)27,14-4-7-16(8-5-14)34-35(32,33)22(24,25)26)15-6-9-18(23)17(11-15)13-3-2-10-28-12-13/h2-12H,1H3,(H2,27,29)
InChIKeyBFELXZMXRKOGOO-UHFFFAOYSA-N
XLogP3.15
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methylphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11516577
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-(4-methoxy-3-methylphenyl)-1-methyl-4-(4-methyl-3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11538592
2-amino-4-(3-cyclopentyl-4-methoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11553983
2-amino-4-(3-fluoro-4-methoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11632510
5-(2-amino-1-methyl-5-oxo-4-(3-(pyridin-3-yl)phenyl)-4,5-dihydro-1H-imidazol-4-yl)-2-methoxybenzonitrile
CID 11639859
2-Amino-3-methyl-5-pyridin-4-yl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one
CID 15951486
2-Amino-5-[3-(3-methoxyphenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one
CID 15951489
(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

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate (CID 24986226) is [4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-amino-4-(4-fluoro-3-pyridin-3-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(-c3cccnc3)c2)N=C1N.
What is the InChIKey of [4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is BFELXZMXRKOGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O4S/c1-30-19(31)21(29-20(30)27,14-4-7-16(8-5-14)34-35(32,33)22(24,25)26)15-6-9-18(23)17(11-15)13-3-2-10-28-12-13/h2-12H,1H3,(H2,27,29).
What are the key properties of [4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
[4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 508.45 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 24986226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).