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

C26H23FN4O4S — CID 87682378

IUPAC[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cc(C#N)ccc4F)c3)N=C(N)N(C)C2=O)cc1
InChIInChI=1S/C26H23FN4O4S/c1-3-13-36(33,34)35-21-10-8-19(9-11-21)26(24(32)31(2)25(29)30-26)20-6-4-5-18(15-20)22-14-17(16-28)7-12-23(22)27/h4-12,14-15H,3,13H2,1-2H3,(H2,29,30)
InChIKeyXWMKKHABTCAEHQ-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.51
Rot. Bonds7

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

[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate (PubChem CID 87682378) has the molecular formula C26H23FN4O4S and a molecular weight of 506.56 g/mol. Its IUPAC name is [4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate
PubChem CID87682378
Molecular FormulaC26H23FN4O4S
Molecular Weight506.56 g/mol
Exact Mass506.14
IUPAC Name[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cc(C#N)ccc4F)c3)N=C(N)N(C)C2=O)cc1
InChIInChI=1S/C26H23FN4O4S/c1-3-13-36(33,34)35-21-10-8-19(9-11-21)26(24(32)31(2)25(29)30-26)20-6-4-5-18(15-20)22-14-17(16-28)7-12-23(22)27/h4-12,14-15H,3,13H2,1-2H3,(H2,29,30)
InChIKeyXWMKKHABTCAEHQ-UHFFFAOYSA-N
XLogP3.51
TPSA125.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 16750226
CID 16750226
CID 16750241
CID 16750241
CID 16750243
CID 16750243
CID 16750244
CID 16750244
CID 16750302
CID 16750302
CID 16750315
CID 16750315
CID 16750374
CID 16750374
CID 24986213
CID 24986213
CID 24986215
CID 24986215
CID 24986233
CID 24986233
CID 24986234
CID 24986234
CID 24986237
CID 24986237

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?
The IUPAC name of [4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate (CID 87682378) is [4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate.
What is the SMILES notation for [4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?
The canonical SMILES for [4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cc(C#N)ccc4F)c3)N=C(N)N(C)C2=O)cc1.
What is the InChIKey of [4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?
The InChIKey is XWMKKHABTCAEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S/c1-3-13-36(33,34)35-21-10-8-19(9-11-21)26(24(32)31(2)25(29)30-26)20-6-4-5-18(15-20)22-14-17(16-28)7-12-23(22)27/h4-12,14-15H,3,13H2,1-2H3,(H2,29,30).
What are the key properties of [4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?
[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate has a molecular weight of 506.56 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate is sourced from PubChem (CID 87682378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).