2-[[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]amino]pyridine-3-carboxylic acid

C13H13F3N2O2 — CID 162577082

IUPAC2-[[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]amino]pyridine-3-carboxylic acid
SMILESC/C=C(\C=C(/C)C(F)(F)F)Nc1ncccc1C(=O)O
InChIInChI=1S/C13H13F3N2O2/c1-3-9(7-8(2)13(14,15)16)18-11-10(12(19)20)5-4-6-17-11/h3-7H,1-2H3,(H,17,18)(H,19,20)/b8-7+,9-3+
InChIKeyUPKKZUAGVFLLEV-JFZQOVMVSA-N
MW286.25 g/mol
LogP3.60
Rot. Bonds4

About 2-[[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]amino]pyridine-3-carboxylic acid

2-[[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]amino]pyridine-3-carboxylic acid (PubChem CID 162577082) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-[[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]amino]pyridine-3-carboxylic acid
PubChem CID162577082
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name2-[[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]amino]pyridine-3-carboxylic acid
SMILESC/C=C(\C=C(/C)C(F)(F)F)Nc1ncccc1C(=O)O
InChIInChI=1S/C13H13F3N2O2/c1-3-9(7-8(2)13(14,15)16)18-11-10(12(19)20)5-4-6-17-11/h3-7H,1-2H3,(H,17,18)(H,19,20)/b8-7+,9-3+
InChIKeyUPKKZUAGVFLLEV-JFZQOVMVSA-N
XLogP3.60
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-(pyridine-4-carbonylamino)pyridine-3-carboxylic acid
CID 55246558
2-[3-(3,4-dimethylphenyl)prop-2-enoylamino]pyridine-3-carboxylic acid
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2-(pyridine-2-carbonylamino)pyridine-3-carboxylic acid
CID 63654263
2-(2-methylbutanoylamino)pyridine-3-carboxylic acid
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2-[3-nitro-2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
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2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 77003732

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]amino]pyridine-3-carboxylic acid (CID 162577082) is 2-[[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]amino]pyridine-3-carboxylic acid is C/C=C(\C=C(/C)C(F)(F)F)Nc1ncccc1C(=O)O.
What is the InChIKey of 2-[[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is UPKKZUAGVFLLEV-JFZQOVMVSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-3-9(7-8(2)13(14,15)16)18-11-10(12(19)20)5-4-6-17-11/h3-7H,1-2H3,(H,17,18)(H,19,20)/b8-7+,9-3+.
What are the key properties of 2-[[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]amino]pyridine-3-carboxylic acid?
2-[[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 286.25 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 162577082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).