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

C25H21FN6O4S — CID 87746651

IUPAC[4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 1-methylimidazole-4-sulfonate
SMILESCN1C(=O)C(c2ccc(OS(=O)(=O)c3cn(C)cn3)cc2)(c2ccc(F)c(-c3cccnc3)c2)N=C1N
InChIInChI=1S/C25H21FN6O4S/c1-31-14-22(29-15-31)37(34,35)36-19-8-5-17(6-9-19)25(23(33)32(2)24(27)30-25)18-7-10-21(26)20(12-18)16-4-3-11-28-13-16/h3-15H,1-2H3,(H2,27,30)
InChIKeyKBJNYVMRFSBWQD-UHFFFAOYSA-N
MW520.55 g/mol
LogP2.42
Rot. Bonds6

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

[4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 1-methylimidazole-4-sulfonate (PubChem CID 87746651) has the molecular formula C25H21FN6O4S and a molecular weight of 520.55 g/mol. Its IUPAC name is [4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 1-methylimidazole-4-sulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 1-methylimidazole-4-sulfonate
PubChem CID87746651
Molecular FormulaC25H21FN6O4S
Molecular Weight520.55 g/mol
Exact Mass520.13
IUPAC Name[4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 1-methylimidazole-4-sulfonate
SMILESCN1C(=O)C(c2ccc(OS(=O)(=O)c3cn(C)cn3)cc2)(c2ccc(F)c(-c3cccnc3)c2)N=C1N
InChIInChI=1S/C25H21FN6O4S/c1-31-14-22(29-15-31)37(34,35)36-19-8-5-17(6-9-19)25(23(33)32(2)24(27)30-25)18-7-10-21(26)20(12-18)16-4-3-11-28-13-16/h3-15H,1-2H3,(H2,27,30)
InChIKeyKBJNYVMRFSBWQD-UHFFFAOYSA-N
XLogP2.42
TPSA132.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

US11530200, Example 3
CID 155464180
[3-[2-Amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate
CID 24986221
[4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate
CID 24986222
[4-[2-Amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate
CID 24986226
[4-[2-Amino-4-[4-fluoro-3-(2-fluoropyridin-3-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate
CID 24986228
[4-[2-Amino-1-ethyl-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxoimidazol-4-yl]phenyl] methanesulfonate
CID 24986231
4-[2-Amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-propyl-5-oxo-4,5-dihydro-1H-imidazol-4-yl]phenyl methanesulfonate
CID 24986236
4-[2-Amino-4-(4-fluoro-3-pyrazin-2-ylphenyl)-1-methyl-5-oxo-4,5-dihydro-1h-imidazol-4-yl]phenyl trifluoromethanesulfonate
CID 24986578
4-[2-amino-4-(2'-fluoro-3,3'-bipyridin-5-yl)-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-4-yl]phenyl methanesulfonate
CID 24987301
[4-[2-Amino-4-(4-fluoro-3-pyrazin-2-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
CID 57870622
[4-[2-Amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
CID 59763894
[4-[2-Amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate
CID 59763954

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] 1-methylimidazole-4-sulfonate?
The IUPAC name of [4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 1-methylimidazole-4-sulfonate (CID 87746651) is [4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 1-methylimidazole-4-sulfonate.
What is the SMILES notation for [4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 1-methylimidazole-4-sulfonate?
The canonical SMILES for [4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 1-methylimidazole-4-sulfonate is CN1C(=O)C(c2ccc(OS(=O)(=O)c3cn(C)cn3)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] 1-methylimidazole-4-sulfonate?
The InChIKey is KBJNYVMRFSBWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O4S/c1-31-14-22(29-15-31)37(34,35)36-19-8-5-17(6-9-19)25(23(33)32(2)24(27)30-25)18-7-10-21(26)20(12-18)16-4-3-11-28-13-16/h3-15H,1-2H3,(H2,27,30).
What are the key properties of [4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 1-methylimidazole-4-sulfonate?
[4-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 1-methylimidazole-4-sulfonate has a molecular weight of 520.55 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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] 1-methylimidazole-4-sulfonate is sourced from PubChem (CID 87746651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).