1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

C22H20F4N2O4S — CID 45279098

IUPAC1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(CCF)n1-c1ccc(F)cc1OC(F)F
InChIInChI=1S/C22H20F4N2O4S/c1-13-18(21(29)27-15-4-6-17(7-5-15)33(2,30)31)12-16(9-10-23)28(13)19-8-3-14(24)11-20(19)32-22(25)26/h3-8,11-12,22H,9-10H2,1-2H3,(H,27,29)
InChIKeyABBOJTGMRPEPDS-UHFFFAOYSA-N
MW484.47 g/mol
LogP4.69
Rot. Bonds8

About 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 45279098) has the molecular formula C22H20F4N2O4S and a molecular weight of 484.47 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID45279098
Molecular FormulaC22H20F4N2O4S
Molecular Weight484.47 g/mol
Exact Mass484.11
IUPAC Name1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(CCF)n1-c1ccc(F)cc1OC(F)F
InChIInChI=1S/C22H20F4N2O4S/c1-13-18(21(29)27-15-4-6-17(7-5-15)33(2,30)31)12-16(9-10-23)28(13)19-8-3-14(24)11-20(19)32-22(25)26/h3-8,11-12,22H,9-10H2,1-2H3,(H,27,29)
InChIKeyABBOJTGMRPEPDS-UHFFFAOYSA-N
XLogP4.69
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 45279098) is 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(CCF)n1-c1ccc(F)cc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is ABBOJTGMRPEPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N2O4S/c1-13-18(21(29)27-15-4-6-17(7-5-15)33(2,30)31)12-16(9-10-23)28(13)19-8-3-14(24)11-20(19)32-22(25)26/h3-8,11-12,22H,9-10H2,1-2H3,(H,27,29).
What are the key properties of 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 484.47 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 45279098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).