3-[2-[(4,4-difluoro-3-pyrazol-1-ylbutanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C14H18F5N3O5S2 — CID 166424990

IUPAC3-[2-[(4,4-difluoro-3-pyrazol-1-ylbutanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)CC(C(F)F)n1cccn1
InChIInChI=1S/C12H17F2N3O3S2.C2HF3O2/c13-12(14)9(17-5-1-3-16-17)8-10(18)15-4-7-22-21-6-2-11(19)20;3-2(4,5)1(6)7/h1,3,5,9,12H,2,4,6-8H2,(H,15,18)(H,19,20);(H,6,7)
InChIKeyYHGIKNKJQKPRDS-UHFFFAOYSA-N
MW467.44 g/mol
LogP2.68
Rot. Bonds11

About 3-[2-[(4,4-difluoro-3-pyrazol-1-ylbutanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[(4,4-difluoro-3-pyrazol-1-ylbutanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166424990) has the molecular formula C14H18F5N3O5S2 and a molecular weight of 467.44 g/mol. Its IUPAC name is 3-[2-[(4,4-difluoro-3-pyrazol-1-ylbutanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[(4,4-difluoro-3-pyrazol-1-ylbutanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166424990
Molecular FormulaC14H18F5N3O5S2
Molecular Weight467.44 g/mol
Exact Mass467.06
IUPAC Name3-[2-[(4,4-difluoro-3-pyrazol-1-ylbutanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)CC(C(F)F)n1cccn1
InChIInChI=1S/C12H17F2N3O3S2.C2HF3O2/c13-12(14)9(17-5-1-3-16-17)8-10(18)15-4-7-22-21-6-2-11(19)20;3-2(4,5)1(6)7/h1,3,5,9,12H,2,4,6-8H2,(H,15,18)(H,19,20);(H,6,7)
InChIKeyYHGIKNKJQKPRDS-UHFFFAOYSA-N
XLogP2.68
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4,4-difluoro-3-pyrazol-1-ylbutanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[(4,4-difluoro-3-pyrazol-1-ylbutanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 166424990) is 3-[2-[(4,4-difluoro-3-pyrazol-1-ylbutanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[(4,4-difluoro-3-pyrazol-1-ylbutanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[(4,4-difluoro-3-pyrazol-1-ylbutanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)CC(C(F)F)n1cccn1.
What is the InChIKey of 3-[2-[(4,4-difluoro-3-pyrazol-1-ylbutanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YHGIKNKJQKPRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O3S2.C2HF3O2/c13-12(14)9(17-5-1-3-16-17)8-10(18)15-4-7-22-21-6-2-11(19)20;3-2(4,5)1(6)7/h1,3,5,9,12H,2,4,6-8H2,(H,15,18)(H,19,20);(H,6,7).
What are the key properties of 3-[2-[(4,4-difluoro-3-pyrazol-1-ylbutanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[(4,4-difluoro-3-pyrazol-1-ylbutanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 467.44 g/mol, XLogP of 2.68, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4,4-difluoro-3-pyrazol-1-ylbutanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166424990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).