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

C23H22F4N2O4S — CID 58483021

IUPAC1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-fluoropropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(C[C@H](C)F)n1-c1ccc(F)cc1OC(F)F
InChIInChI=1S/C23H22F4N2O4S/c1-13(24)10-17-12-19(22(30)28-16-5-7-18(8-6-16)34(3,31)32)14(2)29(17)20-9-4-15(25)11-21(20)33-23(26)27/h4-9,11-13,23H,10H2,1-3H3,(H,28,30)/t13-/m0/s1
InChIKeyNSUNAFLGEXFMDK-ZDUSSCGKSA-N
MW498.50 g/mol
LogP5.08
Rot. Bonds8

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

1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-fluoropropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 58483021) has the molecular formula C23H22F4N2O4S and a molecular weight of 498.50 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-fluoropropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-fluoropropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID58483021
Molecular FormulaC23H22F4N2O4S
Molecular Weight498.50 g/mol
Exact Mass498.12
IUPAC Name1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-fluoropropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(C[C@H](C)F)n1-c1ccc(F)cc1OC(F)F
InChIInChI=1S/C23H22F4N2O4S/c1-13(24)10-17-12-19(22(30)28-16-5-7-18(8-6-16)34(3,31)32)14(2)29(17)20-9-4-15(25)11-21(20)33-23(26)27/h4-9,11-13,23H,10H2,1-3H3,(H,28,30)/t13-/m0/s1
InChIKeyNSUNAFLGEXFMDK-ZDUSSCGKSA-N
XLogP5.08
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 55.08
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-[(2S)-2-fluoropropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-fluoropropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 58483021) is 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-fluoropropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-fluoropropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-fluoropropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(C[C@H](C)F)n1-c1ccc(F)cc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-fluoropropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is NSUNAFLGEXFMDK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22F4N2O4S/c1-13(24)10-17-12-19(22(30)28-16-5-7-18(8-6-16)34(3,31)32)14(2)29(17)20-9-4-15(25)11-21(20)33-23(26)27/h4-9,11-13,23H,10H2,1-3H3,(H,28,30)/t13-/m0/s1.
What are the key properties of 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-fluoropropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-fluoropropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 498.50 g/mol, XLogP of 5.08, 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-[(2S)-2-fluoropropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 58483021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).