3-[2-[[1-(4-methyl-2-pyridinyl)pyrazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C17H19F3N4O5S2 — CID 166425095

IUPAC3-[2-[[1-(4-methyl-2-pyridinyl)pyrazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(-n2cc(C(=O)NCCSSCCC(=O)O)cn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N4O3S2.C2HF3O2/c1-11-2-4-16-13(8-11)19-10-12(9-18-19)15(22)17-5-7-24-23-6-3-14(20)21;3-2(4,5)1(6)7/h2,4,8-10H,3,5-7H2,1H3,(H,17,22)(H,20,21);(H,6,7)
InChIKeyVGPOVGDUSGNSFV-UHFFFAOYSA-N
MW480.49 g/mol
LogP2.79
Rot. Bonds9

About 3-[2-[[1-(4-methyl-2-pyridinyl)pyrazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[[1-(4-methyl-2-pyridinyl)pyrazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166425095) has the molecular formula C17H19F3N4O5S2 and a molecular weight of 480.49 g/mol. Its IUPAC name is 3-[2-[[1-(4-methyl-2-pyridinyl)pyrazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[[1-(4-methyl-2-pyridinyl)pyrazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166425095
Molecular FormulaC17H19F3N4O5S2
Molecular Weight480.49 g/mol
Exact Mass480.07
IUPAC Name3-[2-[[1-(4-methyl-2-pyridinyl)pyrazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(-n2cc(C(=O)NCCSSCCC(=O)O)cn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N4O3S2.C2HF3O2/c1-11-2-4-16-13(8-11)19-10-12(9-18-19)15(22)17-5-7-24-23-6-3-14(20)21;3-2(4,5)1(6)7/h2,4,8-10H,3,5-7H2,1H3,(H,17,22)(H,20,21);(H,6,7)
InChIKeyVGPOVGDUSGNSFV-UHFFFAOYSA-N
XLogP2.79
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 52.79
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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Related Compounds

3-[2-(pyrazolo[1,5-a]pyrimidine-6-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167844359
3-[2-[(5-methylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167879358
3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167966827
N-[4-(aminomethyl)phenyl]-1-(4-methyl-2-pyridinyl)pyrazole-4-carboxamide
CID 166363312
3-[2-[[5-(difluoromethyl)pyridine-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166424852
3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422391
3-[2-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166425113
3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422389
3-[2-[[5-(difluoromethyl)-1-methylpyrazolo[4,5-b]pyridine-6-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166424909
3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167885696
3-[2-(furo[3,2-b]pyridine-6-carbonylamino)ethyldisulfanyl]propanoic acid
CID 167831642
3-[2-[(4-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166425022

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(4-methyl-2-pyridinyl)pyrazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[[1-(4-methyl-2-pyridinyl)pyrazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 166425095) is 3-[2-[[1-(4-methyl-2-pyridinyl)pyrazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[[1-(4-methyl-2-pyridinyl)pyrazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[[1-(4-methyl-2-pyridinyl)pyrazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is Cc1ccnc(-n2cc(C(=O)NCCSSCCC(=O)O)cn2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[[1-(4-methyl-2-pyridinyl)pyrazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VGPOVGDUSGNSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S2.C2HF3O2/c1-11-2-4-16-13(8-11)19-10-12(9-18-19)15(22)17-5-7-24-23-6-3-14(20)21;3-2(4,5)1(6)7/h2,4,8-10H,3,5-7H2,1H3,(H,17,22)(H,20,21);(H,6,7).
What are the key properties of 3-[2-[[1-(4-methyl-2-pyridinyl)pyrazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[[1-(4-methyl-2-pyridinyl)pyrazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 480.49 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(4-methyl-2-pyridinyl)pyrazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166425095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).