3-[2-(pyrazolo[1,5-a]pyrimidine-6-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C14H15F3N4O5S2 — CID 167844359

IUPAC3-[2-(pyrazolo[1,5-a]pyrimidine-6-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)c1cnc2ccnn2c1
InChIInChI=1S/C12H14N4O3S2.C2HF3O2/c17-11(18)2-5-20-21-6-4-13-12(19)9-7-14-10-1-3-15-16(10)8-9;3-2(4,5)1(6)7/h1,3,7-8H,2,4-6H2,(H,13,19)(H,17,18);(H,6,7)
InChIKeyFBQVPFUXKJZPPB-UHFFFAOYSA-N
MW440.43 g/mol
LogP1.95
Rot. Bonds8

About 3-[2-(pyrazolo[1,5-a]pyrimidine-6-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-(pyrazolo[1,5-a]pyrimidine-6-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 167844359) has the molecular formula C14H15F3N4O5S2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 3-[2-(pyrazolo[1,5-a]pyrimidine-6-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-(pyrazolo[1,5-a]pyrimidine-6-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID167844359
Molecular FormulaC14H15F3N4O5S2
Molecular Weight440.43 g/mol
Exact Mass440.04
IUPAC Name3-[2-(pyrazolo[1,5-a]pyrimidine-6-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)c1cnc2ccnn2c1
InChIInChI=1S/C12H14N4O3S2.C2HF3O2/c17-11(18)2-5-20-21-6-4-13-12(19)9-7-14-10-1-3-15-16(10)8-9;3-2(4,5)1(6)7/h1,3,7-8H,2,4-6H2,(H,13,19)(H,17,18);(H,6,7)
InChIKeyFBQVPFUXKJZPPB-UHFFFAOYSA-N
XLogP1.95
TPSA133.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(pyrazolo[1,5-a]pyrimidine-6-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-(pyrazolo[1,5-a]pyrimidine-6-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 167844359) is 3-[2-(pyrazolo[1,5-a]pyrimidine-6-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-(pyrazolo[1,5-a]pyrimidine-6-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-(pyrazolo[1,5-a]pyrimidine-6-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)c1cnc2ccnn2c1.
What is the InChIKey of 3-[2-(pyrazolo[1,5-a]pyrimidine-6-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FBQVPFUXKJZPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S2.C2HF3O2/c17-11(18)2-5-20-21-6-4-13-12(19)9-7-14-10-1-3-15-16(10)8-9;3-2(4,5)1(6)7/h1,3,7-8H,2,4-6H2,(H,13,19)(H,17,18);(H,6,7).
What are the key properties of 3-[2-(pyrazolo[1,5-a]pyrimidine-6-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-(pyrazolo[1,5-a]pyrimidine-6-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 440.43 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(pyrazolo[1,5-a]pyrimidine-6-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167844359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).