5-cyano-2-(difluoromethyl)-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyridine-3-carboxylic acid

C16H11F5N2O2 — CID 138482359

IUPAC5-cyano-2-(difluoromethyl)-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyridine-3-carboxylic acid
SMILESC=C(/C=C\C(=C/C)c1nc(C(F)F)c(C(=O)O)cc1C#N)C(F)(F)F
InChIInChI=1S/C16H11F5N2O2/c1-3-9(5-4-8(2)16(19,20)21)12-10(7-22)6-11(15(24)25)13(23-12)14(17)18/h3-6,14H,2H2,1H3,(H,24,25)/b5-4-,9-3+
InChIKeyISTPBSPRMJZJND-SMPMWSNWSA-N
MW358.27 g/mol
LogP4.67
Rot. Bonds5

About 5-cyano-2-(difluoromethyl)-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyridine-3-carboxylic acid

5-cyano-2-(difluoromethyl)-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyridine-3-carboxylic acid (PubChem CID 138482359) has the molecular formula C16H11F5N2O2 and a molecular weight of 358.27 g/mol. Its IUPAC name is 5-cyano-2-(difluoromethyl)-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-2-(difluoromethyl)-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyridine-3-carboxylic acid
PubChem CID138482359
Molecular FormulaC16H11F5N2O2
Molecular Weight358.27 g/mol
Exact Mass358.07
IUPAC Name5-cyano-2-(difluoromethyl)-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyridine-3-carboxylic acid
SMILESC=C(/C=C\C(=C/C)c1nc(C(F)F)c(C(=O)O)cc1C#N)C(F)(F)F
InChIInChI=1S/C16H11F5N2O2/c1-3-9(5-4-8(2)16(19,20)21)12-10(7-22)6-11(15(24)25)13(23-12)14(17)18/h3-6,14H,2H2,1H3,(H,24,25)/b5-4-,9-3+
InChIKeyISTPBSPRMJZJND-SMPMWSNWSA-N
XLogP4.67
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-(difluoromethyl)-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-2-(difluoromethyl)-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyridine-3-carboxylic acid (CID 138482359) is 5-cyano-2-(difluoromethyl)-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-2-(difluoromethyl)-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-2-(difluoromethyl)-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyridine-3-carboxylic acid is C=C(/C=C\C(=C/C)c1nc(C(F)F)c(C(=O)O)cc1C#N)C(F)(F)F.
What is the InChIKey of 5-cyano-2-(difluoromethyl)-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyridine-3-carboxylic acid?
The InChIKey is ISTPBSPRMJZJND-SMPMWSNWSA-N. The full InChI is InChI=1S/C16H11F5N2O2/c1-3-9(5-4-8(2)16(19,20)21)12-10(7-22)6-11(15(24)25)13(23-12)14(17)18/h3-6,14H,2H2,1H3,(H,24,25)/b5-4-,9-3+.
What are the key properties of 5-cyano-2-(difluoromethyl)-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyridine-3-carboxylic acid?
5-cyano-2-(difluoromethyl)-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyridine-3-carboxylic acid has a molecular weight of 358.27 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-(difluoromethyl)-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 138482359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).