3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid

C22H17BrF3N3O5S — CID 67822985

IUPAC3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid
SMILESCc1nc(C)n(Cc2c3ccocc-3c(Br)c2-c2ccccc2NS(=O)(=O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C22H17BrF3N3O5S/c1-11-20(21(30)31)29(12(2)27-11)9-15-13-7-8-34-10-16(13)19(23)18(15)14-5-3-4-6-17(14)28-35(32,33)22(24,25)26/h3-8,10,28H,9H2,1-2H3,(H,30,31)
InChIKeyQONDZZKUDGPMMO-UHFFFAOYSA-N
MW572.36 g/mol
LogP5.64
Rot. Bonds6

About 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid

3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid (PubChem CID 67822985) has the molecular formula C22H17BrF3N3O5S and a molecular weight of 572.36 g/mol. Its IUPAC name is 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid
PubChem CID67822985
Molecular FormulaC22H17BrF3N3O5S
Molecular Weight572.36 g/mol
Exact Mass571.00
IUPAC Name3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid
SMILESCc1nc(C)n(Cc2c3ccocc-3c(Br)c2-c2ccccc2NS(=O)(=O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C22H17BrF3N3O5S/c1-11-20(21(30)31)29(12(2)27-11)9-15-13-7-8-34-10-16(13)19(23)18(15)14-5-3-4-6-17(14)28-35(32,33)22(24,25)26/h3-8,10,28H,9H2,1-2H3,(H,30,31)
InChIKeyQONDZZKUDGPMMO-UHFFFAOYSA-N
XLogP5.64
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.36
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid?
The IUPAC name of 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid (CID 67822985) is 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid is Cc1nc(C)n(Cc2c3ccocc-3c(Br)c2-c2ccccc2NS(=O)(=O)C(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid?
The InChIKey is QONDZZKUDGPMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF3N3O5S/c1-11-20(21(30)31)29(12(2)27-11)9-15-13-7-8-34-10-16(13)19(23)18(15)14-5-3-4-6-17(14)28-35(32,33)22(24,25)26/h3-8,10,28H,9H2,1-2H3,(H,30,31).
What are the key properties of 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid?
3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid has a molecular weight of 572.36 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid is sourced from PubChem (CID 67822985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).