3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

C10H7F3N2O2S — CID 44608741

IUPAC3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ncccc2c1SCC(F)(F)F
InChIInChI=1S/C10H7F3N2O2S/c11-10(12,13)4-18-7-5-2-1-3-14-8(5)15-6(7)9(16)17/h1-3H,4H2,(H,14,15)(H,16,17)
InChIKeyOXMBDDUATNLOQE-UHFFFAOYSA-N
MW276.24 g/mol
LogP2.92
Rot. Bonds3

About 3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 44608741) has the molecular formula C10H7F3N2O2S and a molecular weight of 276.24 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID44608741
Molecular FormulaC10H7F3N2O2S
Molecular Weight276.24 g/mol
Exact Mass276.02
IUPAC Name3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ncccc2c1SCC(F)(F)F
InChIInChI=1S/C10H7F3N2O2S/c11-10(12,13)4-18-7-5-2-1-3-14-8(5)15-6(7)9(16)17/h1-3H,4H2,(H,14,15)(H,16,17)
InChIKeyOXMBDDUATNLOQE-UHFFFAOYSA-N
XLogP2.92
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 7144623
5-(trifluoromethyl)-1H-pyrrolo(2,3-b)pyridine-2-carboxylic acid
CID 54758843
methyl 1H-pyrrolo(2,3-b)pyridine-2-carboxylate
CID 17390026
1H-Pyrrolo(2,3-b)pyridine-6-carboxylic acid
CID 24728889
5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 44630705
5-Bromo-1H-pyrrolo(2,3-b)pyridine-2-carboxylic acid
CID 50990519
1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid hydrochloride
CID 57445357
4-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 72207520
3-cyano-1H-pyrrolo(2,3-b)pyridine-6-carboxylic acid
CID 167733765
methyl 4-(methylthio)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 37818560
5-[(3,4-difluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 22320654
1-[(4-Fluorophenyl)methyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 22504359

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 44608741) is 3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is O=C(O)c1[nH]c2ncccc2c1SCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is OXMBDDUATNLOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O2S/c11-10(12,13)4-18-7-5-2-1-3-14-8(5)15-6(7)9(16)17/h1-3H,4H2,(H,14,15)(H,16,17).
What are the key properties of 3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 276.24 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 44608741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).