(1S,6R,7S)-2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-2-azabicyclo[4.2.0]octane-7-carboxylic acid

C26H25F3N4O4S — CID 134344588

IUPAC(1S,6R,7S)-2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-2-azabicyclo[4.2.0]octane-7-carboxylic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@@H]4[C@@H](C(=O)O)C[C@@H]43)n2)ccc1C(F)(F)F
InChIInChI=1S/C26H25F3N4O4S/c1-15-6-2-3-7-16(15)24-19(26(27,28)29)11-12-21(30-24)32-38(36,37)23-10-4-9-22(31-23)33-13-5-8-17-18(25(34)35)14-20(17)33/h2-4,6-7,9-12,17-18,20H,5,8,13-14H2,1H3,(H,30,32)(H,34,35)/t17-,18+,20+/m1/s1
InChIKeyPOHGPSQWROGTGR-HBFSDRIKSA-N
MW546.57 g/mol
LogP4.96
Rot. Bonds6

About (1S,6R,7S)-2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-2-azabicyclo[4.2.0]octane-7-carboxylic acid

(1S,6R,7S)-2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-2-azabicyclo[4.2.0]octane-7-carboxylic acid (PubChem CID 134344588) has the molecular formula C26H25F3N4O4S and a molecular weight of 546.57 g/mol. Its IUPAC name is (1S,6R,7S)-2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-2-azabicyclo[4.2.0]octane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,6R,7S)-2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-2-azabicyclo[4.2.0]octane-7-carboxylic acid
PubChem CID134344588
Molecular FormulaC26H25F3N4O4S
Molecular Weight546.57 g/mol
Exact Mass546.15
IUPAC Name(1S,6R,7S)-2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-2-azabicyclo[4.2.0]octane-7-carboxylic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@@H]4[C@@H](C(=O)O)C[C@@H]43)n2)ccc1C(F)(F)F
InChIInChI=1S/C26H25F3N4O4S/c1-15-6-2-3-7-16(15)24-19(26(27,28)29)11-12-21(30-24)32-38(36,37)23-10-4-9-22(31-23)33-13-5-8-17-18(25(34)35)14-20(17)33/h2-4,6-7,9-12,17-18,20H,5,8,13-14H2,1H3,(H,30,32)(H,34,35)/t17-,18+,20+/m1/s1
InChIKeyPOHGPSQWROGTGR-HBFSDRIKSA-N
XLogP4.96
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,6R,7S)-2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-2-azabicyclo[4.2.0]octane-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S)-2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-2-azabicyclo[4.2.0]octane-7-carboxylic acid?
The IUPAC name of (1S,6R,7S)-2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-2-azabicyclo[4.2.0]octane-7-carboxylic acid (CID 134344588) is (1S,6R,7S)-2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-2-azabicyclo[4.2.0]octane-7-carboxylic acid.
What is the SMILES notation for (1S,6R,7S)-2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-2-azabicyclo[4.2.0]octane-7-carboxylic acid?
The canonical SMILES for (1S,6R,7S)-2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-2-azabicyclo[4.2.0]octane-7-carboxylic acid is Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@@H]4[C@@H](C(=O)O)C[C@@H]43)n2)ccc1C(F)(F)F.
What is the InChIKey of (1S,6R,7S)-2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-2-azabicyclo[4.2.0]octane-7-carboxylic acid?
The InChIKey is POHGPSQWROGTGR-HBFSDRIKSA-N. The full InChI is InChI=1S/C26H25F3N4O4S/c1-15-6-2-3-7-16(15)24-19(26(27,28)29)11-12-21(30-24)32-38(36,37)23-10-4-9-22(31-23)33-13-5-8-17-18(25(34)35)14-20(17)33/h2-4,6-7,9-12,17-18,20H,5,8,13-14H2,1H3,(H,30,32)(H,34,35)/t17-,18+,20+/m1/s1.
What are the key properties of (1S,6R,7S)-2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-2-azabicyclo[4.2.0]octane-7-carboxylic acid?
(1S,6R,7S)-2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-2-azabicyclo[4.2.0]octane-7-carboxylic acid has a molecular weight of 546.57 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S)-2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-2-azabicyclo[4.2.0]octane-7-carboxylic acid is sourced from PubChem (CID 134344588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).