2-[methyl(thiophen-3-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid

C13H11F3N2O2S — CID 79876227

IUPAC2-[methyl(thiophen-3-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCN(Cc1ccsc1)c1nc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C13H11F3N2O2S/c1-18(6-8-4-5-21-7-8)11-9(12(19)20)2-3-10(17-11)13(14,15)16/h2-5,7H,6H2,1H3,(H,19,20)
InChIKeyIAZYKTXTEDQVTN-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.50
Rot. Bonds4

About 2-[methyl(thiophen-3-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-[methyl(thiophen-3-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 79876227) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 2-[methyl(thiophen-3-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(thiophen-3-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID79876227
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name2-[methyl(thiophen-3-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCN(Cc1ccsc1)c1nc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C13H11F3N2O2S/c1-18(6-8-4-5-21-7-8)11-9(12(19)20)2-3-10(17-11)13(14,15)16/h2-5,7H,6H2,1H3,(H,19,20)
InChIKeyIAZYKTXTEDQVTN-UHFFFAOYSA-N
XLogP3.50
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(thiophen-3-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[methyl(thiophen-3-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 79876227) is 2-[methyl(thiophen-3-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[methyl(thiophen-3-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[methyl(thiophen-3-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid is CN(Cc1ccsc1)c1nc(C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-[methyl(thiophen-3-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is IAZYKTXTEDQVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-18(6-8-4-5-21-7-8)11-9(12(19)20)2-3-10(17-11)13(14,15)16/h2-5,7H,6H2,1H3,(H,19,20).
What are the key properties of 2-[methyl(thiophen-3-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[methyl(thiophen-3-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 316.30 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(thiophen-3-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 79876227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).