3-(2,5-dimethylpyrrol-1-yl)-6-ethoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid

C15H15F3N2O3 — CID 58442329

IUPAC3-(2,5-dimethylpyrrol-1-yl)-6-ethoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCCOc1nc(C(=O)O)c(-n2c(C)ccc2C)cc1C(F)(F)F
InChIInChI=1S/C15H15F3N2O3/c1-4-23-13-10(15(16,17)18)7-11(12(19-13)14(21)22)20-8(2)5-6-9(20)3/h5-7H,4H2,1-3H3,(H,21,22)
InChIKeyKOSYTKNWQDZEQH-UHFFFAOYSA-N
MW328.29 g/mol
LogP3.60
Rot. Bonds4

About 3-(2,5-dimethylpyrrol-1-yl)-6-ethoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid

3-(2,5-dimethylpyrrol-1-yl)-6-ethoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 58442329) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-6-ethoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-6-ethoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID58442329
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-6-ethoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCCOc1nc(C(=O)O)c(-n2c(C)ccc2C)cc1C(F)(F)F
InChIInChI=1S/C15H15F3N2O3/c1-4-23-13-10(15(16,17)18)7-11(12(19-13)14(21)22)20-8(2)5-6-9(20)3/h5-7H,4H2,1-3H3,(H,21,22)
InChIKeyKOSYTKNWQDZEQH-UHFFFAOYSA-N
XLogP3.60
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-6-ethoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-6-ethoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid (CID 58442329) is 3-(2,5-dimethylpyrrol-1-yl)-6-ethoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-6-ethoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-6-ethoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid is CCOc1nc(C(=O)O)c(-n2c(C)ccc2C)cc1C(F)(F)F.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-6-ethoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is KOSYTKNWQDZEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c1-4-23-13-10(15(16,17)18)7-11(12(19-13)14(21)22)20-8(2)5-6-9(20)3/h5-7H,4H2,1-3H3,(H,21,22).
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-6-ethoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid?
3-(2,5-dimethylpyrrol-1-yl)-6-ethoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 328.29 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-6-ethoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 58442329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).