3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C20H16F3N3O4 — CID 171931119

IUPAC3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ncccc1CC(c1cccnc1)c1cccnc1
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
LogP3.58
Rot. Bonds5

About 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid

3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 171931119) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID171931119
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC Name3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ncccc1CC(c1cccnc1)c1cccnc1
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
XLogP3.58
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 171931119) is 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ncccc1CC(c1cccnc1)c1cccnc1.
What is the InChIKey of 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
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-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 419.36 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171931119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).