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

C24H23FN4O4S — CID 87746366

IUPAC3-[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid
SMILESCN1C(=O)C(c2cccc(CCCS(=O)(=O)O)c2)(c2ccc(F)c(-c3cccnc3)c2)N=C1N
InChIInChI=1S/C24H23FN4O4S/c1-29-22(30)24(28-23(29)26,18-8-2-5-16(13-18)6-4-12-34(31,32)33)19-9-10-21(25)20(14-19)17-7-3-11-27-15-17/h2-3,5,7-11,13-15H,4,6,12H2,1H3,(H2,26,28)(H,31,32,33)
InChIKeyKYKWLOVDOWKGFM-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.74
Rot. Bonds7

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

3-[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid (PubChem CID 87746366) has the molecular formula C24H23FN4O4S and a molecular weight of 482.54 g/mol. Its IUPAC name is 3-[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid
PubChem CID87746366
Molecular FormulaC24H23FN4O4S
Molecular Weight482.54 g/mol
Exact Mass482.14
IUPAC Name3-[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid
SMILESCN1C(=O)C(c2cccc(CCCS(=O)(=O)O)c2)(c2ccc(F)c(-c3cccnc3)c2)N=C1N
InChIInChI=1S/C24H23FN4O4S/c1-29-22(30)24(28-23(29)26,18-8-2-5-16(13-18)6-4-12-34(31,32)33)19-9-10-21(25)20(14-19)17-7-3-11-27-15-17/h2-3,5,7-11,13-15H,4,6,12H2,1H3,(H2,26,28)(H,31,32,33)
InChIKeyKYKWLOVDOWKGFM-UHFFFAOYSA-N
XLogP2.74
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
The IUPAC name of 3-[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid (CID 87746366) is 3-[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
The canonical SMILES for 3-[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid is CN1C(=O)C(c2cccc(CCCS(=O)(=O)O)c2)(c2ccc(F)c(-c3cccnc3)c2)N=C1N.
What is the InChIKey of 3-[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
The InChIKey is KYKWLOVDOWKGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4S/c1-29-22(30)24(28-23(29)26,18-8-2-5-16(13-18)6-4-12-34(31,32)33)19-9-10-21(25)20(14-19)17-7-3-11-27-15-17/h2-3,5,7-11,13-15H,4,6,12H2,1H3,(H2,26,28)(H,31,32,33).
What are the key properties of 3-[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
3-[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid has a molecular weight of 482.54 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid is sourced from PubChem (CID 87746366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).