1,5-bis(4-fluorophenyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

C25H20F2N2O3S — CID 11576344

IUPAC1,5-bis(4-fluorophenyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(F)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C25H20F2N2O3S/c1-16-23(25(30)28-20-9-13-22(14-10-20)33(2,31)32)15-24(17-3-5-18(26)6-4-17)29(16)21-11-7-19(27)8-12-21/h3-15H,1-2H3,(H,28,30)
InChIKeyZLGKURFOTFWMKD-UHFFFAOYSA-N
MW466.51 g/mol
LogP5.39
Rot. Bonds5

About 1,5-bis(4-fluorophenyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

1,5-bis(4-fluorophenyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 11576344) has the molecular formula C25H20F2N2O3S and a molecular weight of 466.51 g/mol. Its IUPAC name is 1,5-bis(4-fluorophenyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1,5-bis(4-fluorophenyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID11576344
Molecular FormulaC25H20F2N2O3S
Molecular Weight466.51 g/mol
Exact Mass466.12
IUPAC Name1,5-bis(4-fluorophenyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(F)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C25H20F2N2O3S/c1-16-23(25(30)28-20-9-13-22(14-10-20)33(2,31)32)15-24(17-3-5-18(26)6-4-17)29(16)21-11-7-19(27)8-12-21/h3-15H,1-2H3,(H,28,30)
InChIKeyZLGKURFOTFWMKD-UHFFFAOYSA-N
XLogP5.39
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 55.39
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 1,5-bis(4-fluorophenyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 1,5-bis(4-fluorophenyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 11576344) is 1,5-bis(4-fluorophenyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1,5-bis(4-fluorophenyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1,5-bis(4-fluorophenyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(F)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 1,5-bis(4-fluorophenyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is ZLGKURFOTFWMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O3S/c1-16-23(25(30)28-20-9-13-22(14-10-20)33(2,31)32)15-24(17-3-5-18(26)6-4-17)29(16)21-11-7-19(27)8-12-21/h3-15H,1-2H3,(H,28,30).
What are the key properties of 1,5-bis(4-fluorophenyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
1,5-bis(4-fluorophenyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 466.51 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-fluorophenyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 11576344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).