2-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid

C12H10F3N3O2S — CID 79876196

IUPAC2-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1csc(CNc2nc(C(F)(F)F)ccc2C(=O)O)n1
InChIInChI=1S/C12H10F3N3O2S/c1-6-5-21-9(17-6)4-16-10-7(11(19)20)2-3-8(18-10)12(13,14)15/h2-3,5H,4H2,1H3,(H,16,18)(H,19,20)
InChIKeyUIOLHVNSCGLZNV-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.18
Rot. Bonds4

About 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 79876196) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID79876196
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Name2-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1csc(CNc2nc(C(F)(F)F)ccc2C(=O)O)n1
InChIInChI=1S/C12H10F3N3O2S/c1-6-5-21-9(17-6)4-16-10-7(11(19)20)2-3-8(18-10)12(13,14)15/h2-3,5H,4H2,1H3,(H,16,18)(H,19,20)
InChIKeyUIOLHVNSCGLZNV-UHFFFAOYSA-N
XLogP3.18
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 79876196) is 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid is Cc1csc(CNc2nc(C(F)(F)F)ccc2C(=O)O)n1.
What is the InChIKey of 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is UIOLHVNSCGLZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c1-6-5-21-9(17-6)4-16-10-7(11(19)20)2-3-8(18-10)12(13,14)15/h2-3,5H,4H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 317.29 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 79876196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).