3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-4-methyl-5-(trifluoromethyl)pyridine-2-carboxylic acid

C17H19F3N2O4 — CID 89445335

IUPAC3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-4-methyl-5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCOCCOc1nc(C(=O)O)c(-n2c(C)ccc2C)c(C)c1C(F)(F)F
InChIInChI=1S/C17H19F3N2O4/c1-9-5-6-10(2)22(9)14-11(3)12(17(18,19)20)15(26-8-7-25-4)21-13(14)16(23)24/h5-6H,7-8H2,1-4H3,(H,23,24)
InChIKeyGRHDEBLJFFGBKR-UHFFFAOYSA-N
MW372.34 g/mol
LogP3.54
Rot. Bonds6

About 3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-4-methyl-5-(trifluoromethyl)pyridine-2-carboxylic acid

3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-4-methyl-5-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 89445335) has the molecular formula C17H19F3N2O4 and a molecular weight of 372.34 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-4-methyl-5-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-4-methyl-5-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID89445335
Molecular FormulaC17H19F3N2O4
Molecular Weight372.34 g/mol
Exact Mass372.13
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-4-methyl-5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCOCCOc1nc(C(=O)O)c(-n2c(C)ccc2C)c(C)c1C(F)(F)F
InChIInChI=1S/C17H19F3N2O4/c1-9-5-6-10(2)22(9)14-11(3)12(17(18,19)20)15(26-8-7-25-4)21-13(14)16(23)24/h5-6H,7-8H2,1-4H3,(H,23,24)
InChIKeyGRHDEBLJFFGBKR-UHFFFAOYSA-N
XLogP3.54
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 53.54
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)-4-methyl-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-4-methyl-5-(trifluoromethyl)pyridine-2-carboxylic acid (CID 89445335) is 3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-4-methyl-5-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-4-methyl-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-4-methyl-5-(trifluoromethyl)pyridine-2-carboxylic acid is COCCOc1nc(C(=O)O)c(-n2c(C)ccc2C)c(C)c1C(F)(F)F.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-4-methyl-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is GRHDEBLJFFGBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O4/c1-9-5-6-10(2)22(9)14-11(3)12(17(18,19)20)15(26-8-7-25-4)21-13(14)16(23)24/h5-6H,7-8H2,1-4H3,(H,23,24).
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-4-methyl-5-(trifluoromethyl)pyridine-2-carboxylic acid?
3-(2,5-dimethylpyrrol-1-yl)-6-(2-methoxyethoxy)-4-methyl-5-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 372.34 g/mol, XLogP of 3.54, 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)-4-methyl-5-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 89445335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).