[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate

C23H21FN4O5S — CID 16571165

IUPAC[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C23H21FN4O5S/c1-14-15(2)28(19-9-5-7-17(24)11-19)22(20(14)12-25)26-21(29)13-33-23(30)16-6-4-8-18(10-16)27-34(3,31)32/h4-11,27H,13H2,1-3H3,(H,26,29)
InChIKeyNIFWPDOVEYLIQV-UHFFFAOYSA-N
MW484.51 g/mol
LogP3.27
Rot. Bonds7

About [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate

[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate (PubChem CID 16571165) has the molecular formula C23H21FN4O5S and a molecular weight of 484.51 g/mol. Its IUPAC name is [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
PubChem CID16571165
Molecular FormulaC23H21FN4O5S
Molecular Weight484.51 g/mol
Exact Mass484.12
IUPAC Name[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C23H21FN4O5S/c1-14-15(2)28(19-9-5-7-17(24)11-19)22(20(14)12-25)26-21(29)13-33-23(30)16-6-4-8-18(10-16)27-34(3,31)32/h4-11,27H,13H2,1-3H3,(H,26,29)
InChIKeyNIFWPDOVEYLIQV-UHFFFAOYSA-N
XLogP3.27
TPSA130.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The IUPAC name of [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate (CID 16571165) is [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate.
What is the SMILES notation for [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The canonical SMILES for [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate is Cc1c(C#N)c(NC(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)n(-c2cccc(F)c2)c1C.
What is the InChIKey of [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The InChIKey is NIFWPDOVEYLIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O5S/c1-14-15(2)28(19-9-5-7-17(24)11-19)22(20(14)12-25)26-21(29)13-33-23(30)16-6-4-8-18(10-16)27-34(3,31)32/h4-11,27H,13H2,1-3H3,(H,26,29).
What are the key properties of [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate has a molecular weight of 484.51 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 16571165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).