2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid

C20H17F2NO4S — CID 46229714

IUPAC2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C20H17F2NO4S/c1-12-14(10-20(24)25)9-19(13-3-6-16(7-4-13)28(2,26)27)23(12)15-5-8-17(21)18(22)11-15/h3-9,11H,10H2,1-2H3,(H,24,25)
InChIKeyLJDGSNSMSUKBRC-UHFFFAOYSA-N
MW405.42 g/mol
LogP3.76
Rot. Bonds5

About 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid

2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid (PubChem CID 46229714) has the molecular formula C20H17F2NO4S and a molecular weight of 405.42 g/mol. Its IUPAC name is 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid
PubChem CID46229714
Molecular FormulaC20H17F2NO4S
Molecular Weight405.42 g/mol
Exact Mass405.08
IUPAC Name2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C20H17F2NO4S/c1-12-14(10-20(24)25)9-19(13-3-6-16(7-4-13)28(2,26)27)23(12)15-5-8-17(21)18(22)11-15/h3-9,11H,10H2,1-2H3,(H,24,25)
InChIKeyLJDGSNSMSUKBRC-UHFFFAOYSA-N
XLogP3.76
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.76
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 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid?
The IUPAC name of 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid (CID 46229714) is 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid is Cc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1.
What is the InChIKey of 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid?
The InChIKey is LJDGSNSMSUKBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO4S/c1-12-14(10-20(24)25)9-19(13-3-6-16(7-4-13)28(2,26)27)23(12)15-5-8-17(21)18(22)11-15/h3-9,11H,10H2,1-2H3,(H,24,25).
What are the key properties of 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid?
2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid has a molecular weight of 405.42 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid is sourced from PubChem (CID 46229714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).