9-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

C27H27F3N4O4S — CID 134306424

IUPAC9-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3C4CCCC3CC(C(=O)O)C4)n2)ccc1C(F)(F)F
InChIInChI=1S/C27H27F3N4O4S/c1-16-6-2-3-9-20(16)25-21(27(28,29)30)12-13-22(31-25)33-39(37,38)24-11-5-10-23(32-24)34-18-7-4-8-19(34)15-17(14-18)26(35)36/h2-3,5-6,9-13,17-19H,4,7-8,14-15H2,1H3,(H,31,33)(H,35,36)
InChIKeyZIRMMZYSXYLQKU-UHFFFAOYSA-N
MW560.60 g/mol
LogP5.49
Rot. Bonds6

About 9-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

9-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 134306424) has the molecular formula C27H27F3N4O4S and a molecular weight of 560.60 g/mol. Its IUPAC name is 9-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name9-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID134306424
Molecular FormulaC27H27F3N4O4S
Molecular Weight560.60 g/mol
Exact Mass560.17
IUPAC Name9-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3C4CCCC3CC(C(=O)O)C4)n2)ccc1C(F)(F)F
InChIInChI=1S/C27H27F3N4O4S/c1-16-6-2-3-9-20(16)25-21(27(28,29)30)12-13-22(31-25)33-39(37,38)24-11-5-10-23(32-24)34-18-7-4-8-19(34)15-17(14-18)26(35)36/h2-3,5-6,9-13,17-19H,4,7-8,14-15H2,1H3,(H,31,33)(H,35,36)
InChIKeyZIRMMZYSXYLQKU-UHFFFAOYSA-N
XLogP5.49
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 9-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (CID 134306424) is 9-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 9-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 9-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3C4CCCC3CC(C(=O)O)C4)n2)ccc1C(F)(F)F.
What is the InChIKey of 9-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is ZIRMMZYSXYLQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4S/c1-16-6-2-3-9-20(16)25-21(27(28,29)30)12-13-22(31-25)33-39(37,38)24-11-5-10-23(32-24)34-18-7-4-8-19(34)15-17(14-18)26(35)36/h2-3,5-6,9-13,17-19H,4,7-8,14-15H2,1H3,(H,31,33)(H,35,36).
What are the key properties of 9-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
9-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 560.60 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 134306424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).