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

C13H12F3N3O2S — CID 122054099

IUPAC6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyridine-2-carboxylic acid
SMILESCCC(Nc1cccc(C(=O)O)n1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H12F3N3O2S/c1-2-7(11-19-9(6-22-11)13(14,15)16)17-10-5-3-4-8(18-10)12(20)21/h3-7H,2H2,1H3,(H,17,18)(H,20,21)
InChIKeyHTCDOCXDINUCCV-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.82
Rot. Bonds5

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

6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyridine-2-carboxylic acid (PubChem CID 122054099) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyridine-2-carboxylic acid
PubChem CID122054099
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC Name6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyridine-2-carboxylic acid
SMILESCCC(Nc1cccc(C(=O)O)n1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H12F3N3O2S/c1-2-7(11-19-9(6-22-11)13(14,15)16)17-10-5-3-4-8(18-10)12(20)21/h3-7H,2H2,1H3,(H,17,18)(H,20,21)
InChIKeyHTCDOCXDINUCCV-UHFFFAOYSA-N
XLogP3.82
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyridine-2-carboxylic acid (CID 122054099) is 6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyridine-2-carboxylic acid is CCC(Nc1cccc(C(=O)O)n1)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyridine-2-carboxylic acid?
The InChIKey is HTCDOCXDINUCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c1-2-7(11-19-9(6-22-11)13(14,15)16)17-10-5-3-4-8(18-10)12(20)21/h3-7H,2H2,1H3,(H,17,18)(H,20,21).
What are the key properties of 6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyridine-2-carboxylic acid?
6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyridine-2-carboxylic acid has a molecular weight of 331.32 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 122054099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).