4-[(2,3-difluorophenyl)methyl]-1,3-dimethylpyrrolo[2,3-b]pyridine-6-carboxylic acid

C17H14F2N2O2 — CID 134309144

IUPAC4-[(2,3-difluorophenyl)methyl]-1,3-dimethylpyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESCc1cn(C)c2nc(C(=O)O)cc(Cc3cccc(F)c3F)c12
InChIInChI=1S/C17H14F2N2O2/c1-9-8-21(2)16-14(9)11(7-13(20-16)17(22)23)6-10-4-3-5-12(18)15(10)19/h3-5,7-8H,6H2,1-2H3,(H,22,23)
InChIKeyZHKJXWXRZJIKFT-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.45
Rot. Bonds3

About 4-[(2,3-difluorophenyl)methyl]-1,3-dimethylpyrrolo[2,3-b]pyridine-6-carboxylic acid

4-[(2,3-difluorophenyl)methyl]-1,3-dimethylpyrrolo[2,3-b]pyridine-6-carboxylic acid (PubChem CID 134309144) has the molecular formula C17H14F2N2O2 and a molecular weight of 316.31 g/mol. Its IUPAC name is 4-[(2,3-difluorophenyl)methyl]-1,3-dimethylpyrrolo[2,3-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-[(2,3-difluorophenyl)methyl]-1,3-dimethylpyrrolo[2,3-b]pyridine-6-carboxylic acid
PubChem CID134309144
Molecular FormulaC17H14F2N2O2
Molecular Weight316.31 g/mol
Exact Mass316.10
IUPAC Name4-[(2,3-difluorophenyl)methyl]-1,3-dimethylpyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESCc1cn(C)c2nc(C(=O)O)cc(Cc3cccc(F)c3F)c12
InChIInChI=1S/C17H14F2N2O2/c1-9-8-21(2)16-14(9)11(7-13(20-16)17(22)23)6-10-4-3-5-12(18)15(10)19/h3-5,7-8H,6H2,1-2H3,(H,22,23)
InChIKeyZHKJXWXRZJIKFT-UHFFFAOYSA-N
XLogP3.45
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-difluorophenyl)methyl]-1,3-dimethylpyrrolo[2,3-b]pyridine-6-carboxylic acid?
The IUPAC name of 4-[(2,3-difluorophenyl)methyl]-1,3-dimethylpyrrolo[2,3-b]pyridine-6-carboxylic acid (CID 134309144) is 4-[(2,3-difluorophenyl)methyl]-1,3-dimethylpyrrolo[2,3-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-[(2,3-difluorophenyl)methyl]-1,3-dimethylpyrrolo[2,3-b]pyridine-6-carboxylic acid?
The canonical SMILES for 4-[(2,3-difluorophenyl)methyl]-1,3-dimethylpyrrolo[2,3-b]pyridine-6-carboxylic acid is Cc1cn(C)c2nc(C(=O)O)cc(Cc3cccc(F)c3F)c12.
What is the InChIKey of 4-[(2,3-difluorophenyl)methyl]-1,3-dimethylpyrrolo[2,3-b]pyridine-6-carboxylic acid?
The InChIKey is ZHKJXWXRZJIKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O2/c1-9-8-21(2)16-14(9)11(7-13(20-16)17(22)23)6-10-4-3-5-12(18)15(10)19/h3-5,7-8H,6H2,1-2H3,(H,22,23).
What are the key properties of 4-[(2,3-difluorophenyl)methyl]-1,3-dimethylpyrrolo[2,3-b]pyridine-6-carboxylic acid?
4-[(2,3-difluorophenyl)methyl]-1,3-dimethylpyrrolo[2,3-b]pyridine-6-carboxylic acid has a molecular weight of 316.31 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-difluorophenyl)methyl]-1,3-dimethylpyrrolo[2,3-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 134309144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).