3-(2-pyridin-1-ium-3-yl-2-pyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetate

C20H16F3N3O4 — CID 67265188

IUPAC3-(2-pyridin-1-ium-3-yl-2-pyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetate
SMILESO=C(O)c1ncccc1CC(c1cccnc1)c1ccc[nH+]c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H15N3O2.C2HF3O2/c22-18(23)17-13(4-3-9-21-17)10-16(14-5-1-7-19-11-14)15-6-2-8-20-12-15;3-2(4,5)1(6)7/h1-9,11-12,16H,10H2,(H,22,23);(H,6,7)
InChIKeyGRKJPVDKHOUMAQ-UHFFFAOYSA-N
MW419.36 g/mol
LogP1.66
Rot. Bonds5

About 3-(2-pyridin-1-ium-3-yl-2-pyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetate

3-(2-pyridin-1-ium-3-yl-2-pyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetate (PubChem CID 67265188) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is 3-(2-pyridin-1-ium-3-yl-2-pyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-(2-pyridin-1-ium-3-yl-2-pyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetate
PubChem CID67265188
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC Name3-(2-pyridin-1-ium-3-yl-2-pyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetate
SMILESO=C(O)c1ncccc1CC(c1cccnc1)c1ccc[nH+]c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H15N3O2.C2HF3O2/c22-18(23)17-13(4-3-9-21-17)10-16(14-5-1-7-19-11-14)15-6-2-8-20-12-15;3-2(4,5)1(6)7/h1-9,11-12,16H,10H2,(H,22,23);(H,6,7)
InChIKeyGRKJPVDKHOUMAQ-UHFFFAOYSA-N
XLogP1.66
TPSA117.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-pyridin-1-ium-3-yl-2-pyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetate with MolForge

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Related Compounds

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Picolinic acid, 5-butyl-, calcium salt
CID 134800
Bis(2-(4,6-difluorophenyl)pyridinato-C2,N)(picolinato)iridium(III)
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[3,4'-Bipyridine]-2'-carboxylic acid
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3-Phenyl-1H-pyrrole-2-carboxylic acid
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3-(4-Piperidin-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid
CID 153363528
US11459296, Example 34
CID 162457111
US11459296, Example 40
CID 162457133
Benzenemethanamine, alpha-phenyl-, 2-pyridinecarboxylate
CID 3075103

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-1-ium-3-yl-2-pyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-(2-pyridin-1-ium-3-yl-2-pyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetate (CID 67265188) is 3-(2-pyridin-1-ium-3-yl-2-pyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-(2-pyridin-1-ium-3-yl-2-pyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-(2-pyridin-1-ium-3-yl-2-pyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetate is O=C(O)c1ncccc1CC(c1cccnc1)c1ccc[nH+]c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-(2-pyridin-1-ium-3-yl-2-pyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetate?
The InChIKey is GRKJPVDKHOUMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2.C2HF3O2/c22-18(23)17-13(4-3-9-21-17)10-16(14-5-1-7-19-11-14)15-6-2-8-20-12-15;3-2(4,5)1(6)7/h1-9,11-12,16H,10H2,(H,22,23);(H,6,7).
What are the key properties of 3-(2-pyridin-1-ium-3-yl-2-pyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetate?
3-(2-pyridin-1-ium-3-yl-2-pyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetate has a molecular weight of 419.36 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-1-ium-3-yl-2-pyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 67265188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).