3-[2-[[5-(difluoromethyl)-1-methylpyrazolo[4,5-b]pyridine-6-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C16H17F5N4O5S2 — CID 166424909

About 3-[2-[[5-(difluoromethyl)-1-methylpyrazolo[4,5-b]pyridine-6-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[[5-(difluoromethyl)-1-methylpyrazolo[4,5-b]pyridine-6-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166424909) has the molecular formula C16H17F5N4O5S2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 3-[2-[[5-(difluoromethyl)-1-methylpyrazolo[4,5-b]pyridine-6-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[2-[[5-(difluoromethyl)-1-methylpyrazolo[4,5-b]pyridine-6-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 166424909
• Molecular Formula: C16H17F5N4O5S2
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.06
• IUPAC Name: 3-[2-[[5-(difluoromethyl)-1-methylpyrazolo[4,5-b]pyridine-6-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cn1ncc2nc(C(F)F)c(C(=O)NCCSSCCC(=O)O)cc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H16F2N4O3S2.C2HF3O2/c1-20-10-6-8(12(13(15)16)19-9(10)7-18-20)14(23)17-3-5-25-24-4-2-11(21)22;3-2(4,5)1(6)7/h6-7,13H,2-5H2,1H3,(H,17,23)(H,21,22);(H,6,7)
• InChIKey: JVCIJWGZSYZPHN-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 134.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 3-[2-[[5-(difluoromethyl)-1-methylpyrazolo[4,5-b]pyridine-6-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[2-[[5-(difluoromethyl)-1-methylpyrazolo[4,5-b]pyridine-6-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 166424909) is 3-[2-[[5-(difluoromethyl)-1-methylpyrazolo[4,5-b]pyridine-6-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[2-[[5-(difluoromethyl)-1-methylpyrazolo[4,5-b]pyridine-6-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[2-[[5-(difluoromethyl)-1-methylpyrazolo[4,5-b]pyridine-6-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is Cn1ncc2nc(C(F)F)c(C(=O)NCCSSCCC(=O)O)cc21.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[2-[[5-(difluoromethyl)-1-methylpyrazolo[4,5-b]pyridine-6-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is JVCIJWGZSYZPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O3S2.C2HF3O2/c1-20-10-6-8(12(13(15)16)19-9(10)7-18-20)14(23)17-3-5-25-24-4-2-11(21)22;3-2(4,5)1(6)7/h6-7,13H,2-5H2,1H3,(H,17,23)(H,21,22);(H,6,7).

What are the key properties of 3-[2-[[5-(difluoromethyl)-1-methylpyrazolo[4,5-b]pyridine-6-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?

3-[2-[[5-(difluoromethyl)-1-methylpyrazolo[4,5-b]pyridine-6-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 504.46 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[5-(difluoromethyl)-1-methylpyrazolo[4,5-b]pyridine-6-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166424909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).