3-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylic acid

C16H15F3N2O3S — CID 120529258

IUPAC3-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCC(C)(C(=O)O)C2)sc2nc(C(F)(F)F)ccc12
InChIInChI=1S/C16H15F3N2O3S/c1-8-9-3-4-10(16(17,18)19)20-12(9)25-11(8)13(22)21-6-5-15(2,7-21)14(23)24/h3-4H,5-7H2,1-2H3,(H,23,24)
InChIKeyGURABOWILGQUNC-UHFFFAOYSA-N
MW372.37 g/mol
LogP3.56
Rot. Bonds2

About 3-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 120529258) has the molecular formula C16H15F3N2O3S and a molecular weight of 372.37 g/mol. Its IUPAC name is 3-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID120529258
Molecular FormulaC16H15F3N2O3S
Molecular Weight372.37 g/mol
Exact Mass372.08
IUPAC Name3-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCC(C)(C(=O)O)C2)sc2nc(C(F)(F)F)ccc12
InChIInChI=1S/C16H15F3N2O3S/c1-8-9-3-4-10(16(17,18)19)20-12(9)25-11(8)13(22)21-6-5-15(2,7-21)14(23)24/h3-4H,5-7H2,1-2H3,(H,23,24)
InChIKeyGURABOWILGQUNC-UHFFFAOYSA-N
XLogP3.56
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxylic acid
CID 99718237
2-(4-fluorophenyl)-1-[4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 55657560
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone
CID 124613304
(2R,3R)-2-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxylic acid
CID 122115521
2-(1H-indol-3-yl)-1-[4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 55809878
4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]morpholine-3-carboxylic acid
CID 120521758
(3R)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696317
(3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696319
(2R,4R)-4-methoxy-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 166313883
1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166142
N-(5-chloro-2-pyridinyl)-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxamide
CID 55931025
2-methyl-2-[methyl-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]propanoic acid
CID 120518773

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylic acid (CID 120529258) is 3-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylic acid is Cc1c(C(=O)N2CCC(C)(C(=O)O)C2)sc2nc(C(F)(F)F)ccc12.
What is the InChIKey of 3-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GURABOWILGQUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3S/c1-8-9-3-4-10(16(17,18)19)20-12(9)25-11(8)13(22)21-6-5-15(2,7-21)14(23)24/h3-4H,5-7H2,1-2H3,(H,23,24).
What are the key properties of 3-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 372.37 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).