1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C10H7F3N2O4 — CID 172745256

IUPAC1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1c[nH]c2ncccc12
InChIInChI=1S/C8H6N2O2.C2HF3O2/c11-8(12)6-4-10-7-5(6)2-1-3-9-7;3-2(4,5)1(6)7/h1-4H,(H,9,10)(H,11,12);(H,6,7)
InChIKeyJQCNTTCIPLIIJE-UHFFFAOYSA-N
MW276.17 g/mol
LogP1.89
Rot. Bonds1

About 1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 172745256) has the molecular formula C10H7F3N2O4 and a molecular weight of 276.17 g/mol. Its IUPAC name is 1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID172745256
Molecular FormulaC10H7F3N2O4
Molecular Weight276.17 g/mol
Exact Mass276.04
IUPAC Name1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1c[nH]c2ncccc12
InChIInChI=1S/C8H6N2O2.C2HF3O2/c11-8(12)6-4-10-7-5(6)2-1-3-9-7;3-2(4,5)1(6)7/h1-4H,(H,9,10)(H,11,12);(H,6,7)
InChIKeyJQCNTTCIPLIIJE-UHFFFAOYSA-N
XLogP1.89
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1H-Pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 5372812
4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoic acid
CID 11544170
methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 21110084
1H-Pyrrolo(2,3-b)pyridine-3-carboxylic acid
CID 10154191
Ethyl 1H-pyrrolo(2,3-b)pyridine-4-carboxylate
CID 56773892
3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 11953130
1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 7144623
1H-pyrrolo(2,3-b)pyridine-3-acetic acid
CID 25067324
4-[5-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 44529938
4-[5-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 44529972
4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 44530160
2-fluoro-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 137646065

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 172745256) is 1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1c[nH]c2ncccc12.
What is the InChIKey of 1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JQCNTTCIPLIIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2.C2HF3O2/c11-8(12)6-4-10-7-5(6)2-1-3-9-7;3-2(4,5)1(6)7/h1-4H,(H,9,10)(H,11,12);(H,6,7).
What are the key properties of 1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 276.17 g/mol, XLogP of 1.89, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172745256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).