5-chloro-7-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid

C9H4ClF3N2O2 — CID 135002355

IUPAC5-chloro-7-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2nc(Cl)cc(C(F)(F)F)c2[nH]1
InChIInChI=1S/C9H4ClF3N2O2/c10-6-1-3(9(11,12)13)7-4(14-6)2-5(15-7)8(16)17/h1-2,15H,(H,16,17)
InChIKeyQDSBQXJJKVOCMR-UHFFFAOYSA-N
MW264.59 g/mol
LogP2.93
Rot. Bonds1

About 5-chloro-7-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid

5-chloro-7-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid (PubChem CID 135002355) has the molecular formula C9H4ClF3N2O2 and a molecular weight of 264.59 g/mol. Its IUPAC name is 5-chloro-7-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-7-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
PubChem CID135002355
Molecular FormulaC9H4ClF3N2O2
Molecular Weight264.59 g/mol
Exact Mass263.99
IUPAC Name5-chloro-7-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2nc(Cl)cc(C(F)(F)F)c2[nH]1
InChIInChI=1S/C9H4ClF3N2O2/c10-6-1-3(9(11,12)13)7-4(14-6)2-5(15-7)8(16)17/h1-2,15H,(H,16,17)
InChIKeyQDSBQXJJKVOCMR-UHFFFAOYSA-N
XLogP2.93
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.59
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 5-chloro-7-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid (CID 135002355) is 5-chloro-7-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-chloro-7-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 5-chloro-7-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid is O=C(O)c1cc2nc(Cl)cc(C(F)(F)F)c2[nH]1.
What is the InChIKey of 5-chloro-7-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is QDSBQXJJKVOCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3N2O2/c10-6-1-3(9(11,12)13)7-4(14-6)2-5(15-7)8(16)17/h1-2,15H,(H,16,17).
What are the key properties of 5-chloro-7-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
5-chloro-7-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 264.59 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 135002355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).