6-chloro-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid

C16H10ClF3N2O2 — CID 135289738

IUPAC6-chloro-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
SMILESCc1cc2cc(-c3ccccc3C(F)(F)F)n(C(=O)O)c2nc1Cl
InChIInChI=1S/C16H10ClF3N2O2/c1-8-6-9-7-12(22(15(23)24)14(9)21-13(8)17)10-4-2-3-5-11(10)16(18,19)20/h2-7H,1H3,(H,23,24)
InChIKeyMDKAXKFAHZJGRV-UHFFFAOYSA-N
MW354.72 g/mol
LogP5.21
Rot. Bonds1

About 6-chloro-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid

6-chloro-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid (PubChem CID 135289738) has the molecular formula C16H10ClF3N2O2 and a molecular weight of 354.72 g/mol. Its IUPAC name is 6-chloro-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
PubChem CID135289738
Molecular FormulaC16H10ClF3N2O2
Molecular Weight354.72 g/mol
Exact Mass354.04
IUPAC Name6-chloro-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
SMILESCc1cc2cc(-c3ccccc3C(F)(F)F)n(C(=O)O)c2nc1Cl
InChIInChI=1S/C16H10ClF3N2O2/c1-8-6-9-7-12(22(15(23)24)14(9)21-13(8)17)10-4-2-3-5-11(10)16(18,19)20/h2-7H,1H3,(H,23,24)
InChIKeyMDKAXKFAHZJGRV-UHFFFAOYSA-N
XLogP5.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.72
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-chloro-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
The IUPAC name of 6-chloro-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid (CID 135289738) is 6-chloro-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid.
What is the SMILES notation for 6-chloro-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
The canonical SMILES for 6-chloro-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid is Cc1cc2cc(-c3ccccc3C(F)(F)F)n(C(=O)O)c2nc1Cl.
What is the InChIKey of 6-chloro-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
The InChIKey is MDKAXKFAHZJGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O2/c1-8-6-9-7-12(22(15(23)24)14(9)21-13(8)17)10-4-2-3-5-11(10)16(18,19)20/h2-7H,1H3,(H,23,24).
What are the key properties of 6-chloro-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
6-chloro-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid has a molecular weight of 354.72 g/mol, XLogP of 5.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 135289738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).