4-fluoro-2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid

C27H23F2NO4S — CID 68803049

IUPAC4-fluoro-2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid
SMILESCc1c(CCc2cc(F)ccc2C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C27H23F2NO4S/c1-17-19(3-4-20-15-22(29)9-14-25(20)27(31)32)16-26(30(17)23-10-7-21(28)8-11-23)18-5-12-24(13-6-18)35(2,33)34/h5-16H,3-4H2,1-2H3,(H,31,32)
InChIKeyCWYRPZVQBQGCDG-UHFFFAOYSA-N
MW495.55 g/mol
LogP5.62
Rot. Bonds7

About 4-fluoro-2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid

4-fluoro-2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid (PubChem CID 68803049) has the molecular formula C27H23F2NO4S and a molecular weight of 495.55 g/mol. Its IUPAC name is 4-fluoro-2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid
PubChem CID68803049
Molecular FormulaC27H23F2NO4S
Molecular Weight495.55 g/mol
Exact Mass495.13
IUPAC Name4-fluoro-2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid
SMILESCc1c(CCc2cc(F)ccc2C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C27H23F2NO4S/c1-17-19(3-4-20-15-22(29)9-14-25(20)27(31)32)16-26(30(17)23-10-7-21(28)8-11-23)18-5-12-24(13-6-18)35(2,33)34/h5-16H,3-4H2,1-2H3,(H,31,32)
InChIKeyCWYRPZVQBQGCDG-UHFFFAOYSA-N
XLogP5.62
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid (CID 68803049) is 4-fluoro-2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid is Cc1c(CCc2cc(F)ccc2C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid?
The InChIKey is CWYRPZVQBQGCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO4S/c1-17-19(3-4-20-15-22(29)9-14-25(20)27(31)32)16-26(30(17)23-10-7-21(28)8-11-23)18-5-12-24(13-6-18)35(2,33)34/h5-16H,3-4H2,1-2H3,(H,31,32).
What are the key properties of 4-fluoro-2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid?
4-fluoro-2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid has a molecular weight of 495.55 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid is sourced from PubChem (CID 68803049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).