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

C16H17F3N2O4 — CID 89443379

IUPAC3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCOCCOc1nc(C(=O)O)c(-n2c(C)ccc2C)cc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O4/c1-9-4-5-10(2)21(9)12-8-11(16(17,18)19)14(25-7-6-24-3)20-13(12)15(22)23/h4-5,8H,6-7H2,1-3H3,(H,22,23)
InChIKeyUVCMTJVGGVLJSZ-UHFFFAOYSA-N
MW358.32 g/mol
LogP3.23
Rot. Bonds6

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

3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 89443379) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID89443379
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCOCCOc1nc(C(=O)O)c(-n2c(C)ccc2C)cc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O4/c1-9-4-5-10(2)21(9)12-8-11(16(17,18)19)14(25-7-6-24-3)20-13(12)15(22)23/h4-5,8H,6-7H2,1-3H3,(H,22,23)
InChIKeyUVCMTJVGGVLJSZ-UHFFFAOYSA-N
XLogP3.23
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid (CID 89443379) is 3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid is COCCOc1nc(C(=O)O)c(-n2c(C)ccc2C)cc1C(F)(F)F.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is UVCMTJVGGVLJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-9-4-5-10(2)21(9)12-8-11(16(17,18)19)14(25-7-6-24-3)20-13(12)15(22)23/h4-5,8H,6-7H2,1-3H3,(H,22,23).
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid?
3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 358.32 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 89443379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).