N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(diethylsulfamoyl)piperazin-1-yl]acetamide

C23H31FN6O3S — CID 16597985

IUPACN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(diethylsulfamoyl)piperazin-1-yl]acetamide
SMILESCCN(CC)S(=O)(=O)N1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)CC1
InChIInChI=1S/C23H31FN6O3S/c1-5-28(6-2)34(32,33)29-12-10-27(11-13-29)16-22(31)26-23-21(15-25)17(3)18(4)30(23)20-9-7-8-19(24)14-20/h7-9,14H,5-6,10-13,16H2,1-4H3,(H,26,31)
InChIKeyCRWUMIHFOBZTFU-UHFFFAOYSA-N
MW490.61 g/mol
LogP2.25
Rot. Bonds8

About N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(diethylsulfamoyl)piperazin-1-yl]acetamide

N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(diethylsulfamoyl)piperazin-1-yl]acetamide (PubChem CID 16597985) has the molecular formula C23H31FN6O3S and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(diethylsulfamoyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(diethylsulfamoyl)piperazin-1-yl]acetamide
PubChem CID16597985
Molecular FormulaC23H31FN6O3S
Molecular Weight490.61 g/mol
Exact Mass490.22
IUPAC NameN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(diethylsulfamoyl)piperazin-1-yl]acetamide
SMILESCCN(CC)S(=O)(=O)N1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)CC1
InChIInChI=1S/C23H31FN6O3S/c1-5-28(6-2)34(32,33)29-12-10-27(11-13-29)16-22(31)26-23-21(15-25)17(3)18(4)30(23)20-9-7-8-19(24)14-20/h7-9,14H,5-6,10-13,16H2,1-4H3,(H,26,31)
InChIKeyCRWUMIHFOBZTFU-UHFFFAOYSA-N
XLogP2.25
TPSA101.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(diethylsulfamoyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(diethylsulfamoyl)piperazin-1-yl]acetamide (CID 16597985) is N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(diethylsulfamoyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(diethylsulfamoyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(diethylsulfamoyl)piperazin-1-yl]acetamide is CCN(CC)S(=O)(=O)N1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)CC1.
What is the InChIKey of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(diethylsulfamoyl)piperazin-1-yl]acetamide?
The InChIKey is CRWUMIHFOBZTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O3S/c1-5-28(6-2)34(32,33)29-12-10-27(11-13-29)16-22(31)26-23-21(15-25)17(3)18(4)30(23)20-9-7-8-19(24)14-20/h7-9,14H,5-6,10-13,16H2,1-4H3,(H,26,31).
What are the key properties of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(diethylsulfamoyl)piperazin-1-yl]acetamide?
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(diethylsulfamoyl)piperazin-1-yl]acetamide has a molecular weight of 490.61 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(diethylsulfamoyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 16597985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).