1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid

C13H8F3N3O2S — CID 122471432

IUPAC1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2cc(C(F)(F)F)cnc2n1Cc1nccs1
InChIInChI=1S/C13H8F3N3O2S/c14-13(15,16)8-3-7-4-9(12(20)21)19(11(7)18-5-8)6-10-17-1-2-22-10/h1-5H,6H2,(H,20,21)
InChIKeyQNQZBQNEFXMFMH-UHFFFAOYSA-N
MW327.29 g/mol
LogP3.26
Rot. Bonds3

About 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid

1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 122471432) has the molecular formula C13H8F3N3O2S and a molecular weight of 327.29 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID122471432
Molecular FormulaC13H8F3N3O2S
Molecular Weight327.29 g/mol
Exact Mass327.03
IUPAC Name1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2cc(C(F)(F)F)cnc2n1Cc1nccs1
InChIInChI=1S/C13H8F3N3O2S/c14-13(15,16)8-3-7-4-9(12(20)21)19(11(7)18-5-8)6-10-17-1-2-22-10/h1-5H,6H2,(H,20,21)
InChIKeyQNQZBQNEFXMFMH-UHFFFAOYSA-N
XLogP3.26
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-(3,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)thiazole-4-carboxylic acid
CID 121457579
4-[(3,4-Difluorophenyl)methyl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
CID 18405237
1-[(4-Fluorophenyl)methyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 22504359
1-[(3-Fluorophenyl)methyl]-1h-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 44608256
3-(2,2,2-trifluoroethylthio)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 44608741
4-[[4-(2-Methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoic acid
CID 57538567
4-[[4-[2-Methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzoic acid
CID 57538568
5-Fluoro-1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 66646500
5-Trifluoromethyl-1-[(4-pyridyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 66646921
Ethyl 5-trifluoromethyl-1-[(thiazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 66845785
5-Trifluoromethyl-1-[(3-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 66863517
5-Fluoro-1-(3-fluorobenzyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 66907943

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 122471432) is 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid is O=C(O)c1cc2cc(C(F)(F)F)cnc2n1Cc1nccs1.
What is the InChIKey of 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is QNQZBQNEFXMFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O2S/c14-13(15,16)8-3-7-4-9(12(20)21)19(11(7)18-5-8)6-10-17-1-2-22-10/h1-5H,6H2,(H,20,21).
What are the key properties of 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid?
1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 327.29 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 122471432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).