1-[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid

C26H23FN4O5S — CID 87748931

About 1-[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid

1-[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid (PubChem CID 87748931) has the molecular formula C26H23FN4O5S and a molecular weight of 522.56 g/mol. Its IUPAC name is 1-[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid.

Molecular Properties

• Compound Name: 1-[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid
• PubChem CID: 87748931
• Molecular Formula: C26H23FN4O5S
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.14
• IUPAC Name: 1-[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid
• SMILES: COCC(c1ccc(C2(c3cccc(-c4ccc(F)c(C#N)c4)c3)N=C(N)N(C)C2=O)cc1)S(=O)(=O)O
• InChI: InChI=1S/C26H23FN4O5S/c1-31-24(32)26(30-25(31)29,20-9-6-16(7-10-20)23(15-36-2)37(33,34)35)21-5-3-4-17(13-21)18-8-11-22(27)19(12-18)14-28/h3-13,23H,15H2,1-2H3,(H2,29,30)(H,33,34,35)
• InChIKey: YMZFXCZMZAEYJI-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 146.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid?

The IUPAC name of 1-[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid (CID 87748931) is 1-[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid.

What is the SMILES notation for 1-[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid?

The canonical SMILES for 1-[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid is COCC(c1ccc(C2(c3cccc(-c4ccc(F)c(C#N)c4)c3)N=C(N)N(C)C2=O)cc1)S(=O)(=O)O.

What is the InChIKey of 1-[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid?

The InChIKey is YMZFXCZMZAEYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O5S/c1-31-24(32)26(30-25(31)29,20-9-6-16(7-10-20)23(15-36-2)37(33,34)35)21-5-3-4-17(13-21)18-8-11-22(27)19(12-18)14-28/h3-13,23H,15H2,1-2H3,(H2,29,30)(H,33,34,35).

What are the key properties of 1-[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid?

1-[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid has a molecular weight of 522.56 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid is sourced from PubChem (CID 87748931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).