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

C26H23FN4O4S — CID 87747864

IUPAC1-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid
SMILESCCC(c1ccc(C2(c3cccc(-c4cc(C#N)ccc4F)c3)N=C(N)N(C)C2=O)cc1)S(=O)(=O)O
InChIInChI=1S/C26H23FN4O4S/c1-3-23(36(33,34)35)17-8-10-19(11-9-17)26(24(32)31(2)25(29)30-26)20-6-4-5-18(14-20)21-13-16(15-28)7-12-22(21)27/h4-14,23H,3H2,1-2H3,(H2,29,30)(H,33,34,35)
InChIKeyNKYCBWDUNWEAIP-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.73
Rot. Bonds6

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

1-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid (PubChem CID 87747864) has the molecular formula C26H23FN4O4S and a molecular weight of 506.56 g/mol. Its IUPAC name is 1-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name1-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid
PubChem CID87747864
Molecular FormulaC26H23FN4O4S
Molecular Weight506.56 g/mol
Exact Mass506.14
IUPAC Name1-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid
SMILESCCC(c1ccc(C2(c3cccc(-c4cc(C#N)ccc4F)c3)N=C(N)N(C)C2=O)cc1)S(=O)(=O)O
InChIInChI=1S/C26H23FN4O4S/c1-3-23(36(33,34)35)17-8-10-19(11-9-17)26(24(32)31(2)25(29)30-26)20-6-4-5-18(14-20)21-13-16(15-28)7-12-22(21)27/h4-14,23H,3H2,1-2H3,(H2,29,30)(H,33,34,35)
InChIKeyNKYCBWDUNWEAIP-UHFFFAOYSA-N
XLogP3.73
TPSA136.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.73
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 1-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
The IUPAC name of 1-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid (CID 87747864) is 1-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid.
What is the SMILES notation for 1-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
The canonical SMILES for 1-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid is CCC(c1ccc(C2(c3cccc(-c4cc(C#N)ccc4F)c3)N=C(N)N(C)C2=O)cc1)S(=O)(=O)O.
What is the InChIKey of 1-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
The InChIKey is NKYCBWDUNWEAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S/c1-3-23(36(33,34)35)17-8-10-19(11-9-17)26(24(32)31(2)25(29)30-26)20-6-4-5-18(14-20)21-13-16(15-28)7-12-22(21)27/h4-14,23H,3H2,1-2H3,(H2,29,30)(H,33,34,35).
What are the key properties of 1-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
1-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid has a molecular weight of 506.56 g/mol, XLogP of 3.73, 6 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-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid is sourced from PubChem (CID 87747864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).