2,2,2-trifluoroacetic acid;3-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]ethyldisulfanyl]propanoic acid

C16H25F3N4O7S3 — CID 166425017

About 2,2,2-trifluoroacetic acid;3-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]ethyldisulfanyl]propanoic acid

2,2,2-trifluoroacetic acid;3-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]ethyldisulfanyl]propanoic acid (PubChem CID 166425017) has the molecular formula C16H25F3N4O7S3 and a molecular weight of 538.59 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;3-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]ethyldisulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2,2,2-trifluoroacetic acid;3-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]ethyldisulfanyl]propanoic acid
• PubChem CID: 166425017
• Molecular Formula: C16H25F3N4O7S3
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.08
• IUPAC Name: 2,2,2-trifluoroacetic acid;3-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]ethyldisulfanyl]propanoic acid
• SMILES: Cc1nn(C)c(C)c1S(=O)(=O)NC(C)C(=O)NCCSSCCC(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H24N4O5S3.C2HF3O2/c1-9-13(11(3)18(4)16-9)26(22,23)17-10(2)14(21)15-6-8-25-24-7-5-12(19)20;3-2(4,5)1(6)7/h10,17H,5-8H2,1-4H3,(H,15,21)(H,19,20);(H,6,7)
• InChIKey: WYPCXKNREXQWAL-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 167.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;3-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]ethyldisulfanyl]propanoic acid?

The IUPAC name of 2,2,2-trifluoroacetic acid;3-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]ethyldisulfanyl]propanoic acid (CID 166425017) is 2,2,2-trifluoroacetic acid;3-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]ethyldisulfanyl]propanoic acid.

What is the SMILES notation for 2,2,2-trifluoroacetic acid;3-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]ethyldisulfanyl]propanoic acid?

The canonical SMILES for 2,2,2-trifluoroacetic acid;3-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]ethyldisulfanyl]propanoic acid is Cc1nn(C)c(C)c1S(=O)(=O)NC(C)C(=O)NCCSSCCC(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoroacetic acid;3-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]ethyldisulfanyl]propanoic acid?

The InChIKey is WYPCXKNREXQWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O5S3.C2HF3O2/c1-9-13(11(3)18(4)16-9)26(22,23)17-10(2)14(21)15-6-8-25-24-7-5-12(19)20;3-2(4,5)1(6)7/h10,17H,5-8H2,1-4H3,(H,15,21)(H,19,20);(H,6,7).

What are the key properties of 2,2,2-trifluoroacetic acid;3-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]ethyldisulfanyl]propanoic acid?

2,2,2-trifluoroacetic acid;3-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]ethyldisulfanyl]propanoic acid has a molecular weight of 538.59 g/mol, XLogP of 1.31, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroacetic acid;3-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166425017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).