3-[cyclopropylmethyl-[6-[[6-[2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid

C25H25F3N4O4S — CID 164745306

About 3-[cyclopropylmethyl-[6-[[6-[2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid

3-[cyclopropylmethyl-[6-[[6-[2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid (PubChem CID 164745306) has the molecular formula C25H25F3N4O4S and a molecular weight of 537.58 g/mol. Its IUPAC name is 3-[cyclopropylmethyl-[6-[[6-[2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[cyclopropylmethyl-[6-[[6-[2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid
• PubChem CID: 164745306
• Molecular Formula: C25H25F3N4O4S
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.17
• IUPAC Name: 3-[cyclopropylmethyl-[6-[[6-[2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid
• SMILES: [2H]C([2H])([2H])c1ccccc1-c1nc(NS(=O)(=O)c2cccc(N(CCC(=O)O)CC3CC3)n2)ccc1C(F)(F)F
• InChI: InChI=1S/C25H25F3N4O4S/c1-16-5-2-3-6-18(16)24-19(25(26,27)28)11-12-20(29-24)31-37(35,36)22-8-4-7-21(30-22)32(14-13-23(33)34)15-17-9-10-17/h2-8,11-12,17H,9-10,13-15H2,1H3,(H,29,31)(H,33,34)/i1D3
• InChIKey: QPLPYAAEHXFRDG-FIBGUPNXSA-N
• XLogP: 4.96
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl-[6-[[6-[2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid?

The IUPAC name of 3-[cyclopropylmethyl-[6-[[6-[2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid (CID 164745306) is 3-[cyclopropylmethyl-[6-[[6-[2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid.

What is the SMILES notation for 3-[cyclopropylmethyl-[6-[[6-[2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid?

The canonical SMILES for 3-[cyclopropylmethyl-[6-[[6-[2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid is [2H]C([2H])([2H])c1ccccc1-c1nc(NS(=O)(=O)c2cccc(N(CCC(=O)O)CC3CC3)n2)ccc1C(F)(F)F.

What is the InChIKey of 3-[cyclopropylmethyl-[6-[[6-[2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid?

The InChIKey is QPLPYAAEHXFRDG-FIBGUPNXSA-N. The full InChI is InChI=1S/C25H25F3N4O4S/c1-16-5-2-3-6-18(16)24-19(25(26,27)28)11-12-20(29-24)31-37(35,36)22-8-4-7-21(30-22)32(14-13-23(33)34)15-17-9-10-17/h2-8,11-12,17H,9-10,13-15H2,1H3,(H,29,31)(H,33,34)/i1D3.

What are the key properties of 3-[cyclopropylmethyl-[6-[[6-[2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid?

3-[cyclopropylmethyl-[6-[[6-[2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid has a molecular weight of 537.58 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclopropylmethyl-[6-[[6-[2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 164745306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).