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

C13H11F3N2O2S — CID 79876225

IUPAC2-[methyl(thiophen-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCN(Cc1cccs1)c1nc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C13H11F3N2O2S/c1-18(7-8-3-2-6-21-8)11-9(12(19)20)4-5-10(17-11)13(14,15)16/h2-6H,7H2,1H3,(H,19,20)
InChIKeyMPHGBBNTQGVJIZ-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.50
Rot. Bonds4

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

2-[methyl(thiophen-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 79876225) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 2-[methyl(thiophen-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(thiophen-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID79876225
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name2-[methyl(thiophen-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCN(Cc1cccs1)c1nc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C13H11F3N2O2S/c1-18(7-8-3-2-6-21-8)11-9(12(19)20)4-5-10(17-11)13(14,15)16/h2-6H,7H2,1H3,(H,19,20)
InChIKeyMPHGBBNTQGVJIZ-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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Related Compounds

2-Methyl-6-(thiophen-2-yl)pyridine-3-carboxylic acid
CID 8893255
2-Methyl-6-(thiophen-3-yl)pyridine-3-carboxylic acid
CID 47003235
2-(Dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
CID 97389792
2-(Propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
CID 97389807
2-[(3-Methylthiophen-2-yl)methylamino]pyridine-3-carboxylic acid
CID 112726150
2-Methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 118745969
2-(Dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 118745974
2-(Propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 118745976
2-(Piperidin-1-yl)-6-(trifluoromethyl)nicotinic acid
CID 11323298
2-(Dimethylamino)-6-(trifluoromethyl)nicotinic acid
CID 57384533
2-(Pyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 67046993
2-(4-Methylthiophen-2-yl)sulfanylcarbonyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 88286275

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(thiophen-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[methyl(thiophen-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 79876225) is 2-[methyl(thiophen-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[methyl(thiophen-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[methyl(thiophen-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid is CN(Cc1cccs1)c1nc(C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-[methyl(thiophen-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is MPHGBBNTQGVJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-18(7-8-3-2-6-21-8)11-9(12(19)20)4-5-10(17-11)13(14,15)16/h2-6H,7H2,1H3,(H,19,20).
What are the key properties of 2-[methyl(thiophen-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[methyl(thiophen-2-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-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 79876225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).