1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid

C26H25F2N3O5S — CID 87748239

About 1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid

1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid (PubChem CID 87748239) has the molecular formula C26H25F2N3O5S and a molecular weight of 529.57 g/mol. Its IUPAC name is 1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid
• PubChem CID: 87748239
• Molecular Formula: C26H25F2N3O5S
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.15
• IUPAC Name: 1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid
• SMILES: CCC(c1ccc(C2(c3cccc(-c4c(F)ccc(OC)c4F)c3)N=C(N)N(C)C2=O)cc1)S(=O)(=O)O
• InChI: InChI=1S/C26H25F2N3O5S/c1-4-21(37(33,34)35)15-8-10-17(11-9-15)26(24(32)31(2)25(29)30-26)18-7-5-6-16(14-18)22-19(27)12-13-20(36-3)23(22)28/h5-14,21H,4H2,1-3H3,(H2,29,30)(H,33,34,35)
• InChIKey: ODAPCMRPWQAKDR-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 122.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?

The IUPAC name of 1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid (CID 87748239) is 1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid.

What is the SMILES notation for 1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?

The canonical SMILES for 1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid is CCC(c1ccc(C2(c3cccc(-c4c(F)ccc(OC)c4F)c3)N=C(N)N(C)C2=O)cc1)S(=O)(=O)O.

What is the InChIKey of 1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?

The InChIKey is ODAPCMRPWQAKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O5S/c1-4-21(37(33,34)35)15-8-10-17(11-9-15)26(24(32)31(2)25(29)30-26)18-7-5-6-16(14-18)22-19(27)12-13-20(36-3)23(22)28/h5-14,21H,4H2,1-3H3,(H2,29,30)(H,33,34,35).

What are the key properties of 1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?

1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid has a molecular weight of 529.57 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid is sourced from PubChem (CID 87748239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).