8-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octane-6-carboxylic acid

C26H25F3N4O4S — CID 166716602

IUPAC8-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octane-6-carboxylic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3C4CCCC3C(C(=O)O)C4)n2)ccc1C(F)(F)F
InChIInChI=1S/C26H25F3N4O4S/c1-15-6-2-3-8-17(15)24-19(26(27,28)29)12-13-21(30-24)32-38(36,37)23-11-5-10-22(31-23)33-16-7-4-9-20(33)18(14-16)25(34)35/h2-3,5-6,8,10-13,16,18,20H,4,7,9,14H2,1H3,(H,30,32)(H,34,35)
InChIKeyTYVXOSMSWHFIRY-UHFFFAOYSA-N
MW546.57 g/mol
LogP5.10
Rot. Bonds6

About 8-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octane-6-carboxylic acid

8-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octane-6-carboxylic acid (PubChem CID 166716602) has the molecular formula C26H25F3N4O4S and a molecular weight of 546.57 g/mol. Its IUPAC name is 8-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octane-6-carboxylic acid.

Molecular Properties

Compound Name8-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octane-6-carboxylic acid
PubChem CID166716602
Molecular FormulaC26H25F3N4O4S
Molecular Weight546.57 g/mol
Exact Mass546.15
IUPAC Name8-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octane-6-carboxylic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3C4CCCC3C(C(=O)O)C4)n2)ccc1C(F)(F)F
InChIInChI=1S/C26H25F3N4O4S/c1-15-6-2-3-8-17(15)24-19(26(27,28)29)12-13-21(30-24)32-38(36,37)23-11-5-10-22(31-23)33-16-7-4-9-20(33)18(14-16)25(34)35/h2-3,5-6,8,10-13,16,18,20H,4,7,9,14H2,1H3,(H,30,32)(H,34,35)
InChIKeyTYVXOSMSWHFIRY-UHFFFAOYSA-N
XLogP5.10
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octane-6-carboxylic acid?
The IUPAC name of 8-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octane-6-carboxylic acid (CID 166716602) is 8-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octane-6-carboxylic acid.
What is the SMILES notation for 8-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octane-6-carboxylic acid?
The canonical SMILES for 8-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octane-6-carboxylic acid is Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3C4CCCC3C(C(=O)O)C4)n2)ccc1C(F)(F)F.
What is the InChIKey of 8-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octane-6-carboxylic acid?
The InChIKey is TYVXOSMSWHFIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4S/c1-15-6-2-3-8-17(15)24-19(26(27,28)29)12-13-21(30-24)32-38(36,37)23-11-5-10-22(31-23)33-16-7-4-9-20(33)18(14-16)25(34)35/h2-3,5-6,8,10-13,16,18,20H,4,7,9,14H2,1H3,(H,30,32)(H,34,35).
What are the key properties of 8-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octane-6-carboxylic acid?
8-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octane-6-carboxylic acid has a molecular weight of 546.57 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octane-6-carboxylic acid is sourced from PubChem (CID 166716602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).