4-[4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid

C22H17F2N3O3 — CID 29090416

IUPAC4-[4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid
SMILESCOc1cccc(-c2cc(C(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)c1
InChIInChI=1S/C22H17F2N3O3/c1-12-19-17(20(23)24)11-18(14-4-3-5-16(10-14)30-2)25-21(19)27(26-12)15-8-6-13(7-9-15)22(28)29/h3-11,20H,1-2H3,(H,28,29)
InChIKeyPPYBFPAXGKJXKW-UHFFFAOYSA-N
MW409.39 g/mol
LogP5.04
Rot. Bonds5

About 4-[4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid

4-[4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid (PubChem CID 29090416) has the molecular formula C22H17F2N3O3 and a molecular weight of 409.39 g/mol. Its IUPAC name is 4-[4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid
PubChem CID29090416
Molecular FormulaC22H17F2N3O3
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Name4-[4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid
SMILESCOc1cccc(-c2cc(C(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)c1
InChIInChI=1S/C22H17F2N3O3/c1-12-19-17(20(23)24)11-18(14-4-3-5-16(10-14)30-2)25-21(19)27(26-12)15-8-6-13(7-9-15)22(28)29/h3-11,20H,1-2H3,(H,28,29)
InChIKeyPPYBFPAXGKJXKW-UHFFFAOYSA-N
XLogP5.04
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.39
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-(4-bromophenyl)-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid
CID 29090418
4-(difluoromethyl)-1,6-bis(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine
CID 29090055
4-[4-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid
CID 29096183
4-(difluoromethyl)-1-(4-methoxyphenyl)-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine
CID 29090038
4-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine
CID 29090046
4-[6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid
CID 29090740
4-(difluoromethyl)-6-(2-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine
CID 17025751
3-cyclopropyl-4-(difluoromethyl)-1-(4-methoxyphenyl)-6-phenylpyrazolo[5,4-b]pyridine
CID 29090074
[2-oxo-2-(4-phenylphenyl)ethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 23937902
[2-(4-methylphenyl)-2-oxoethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 23879160
4-(difluoromethyl)-6-(3,4-dimethylphenyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine
CID 19916331
6-[4-(difluoromethoxy)phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 25247574

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The IUPAC name of 4-[4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid (CID 29090416) is 4-[4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid is COc1cccc(-c2cc(C(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)c1.
What is the InChIKey of 4-[4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The InChIKey is PPYBFPAXGKJXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3/c1-12-19-17(20(23)24)11-18(14-4-3-5-16(10-14)30-2)25-21(19)27(26-12)15-8-6-13(7-9-15)22(28)29/h3-11,20H,1-2H3,(H,28,29).
What are the key properties of 4-[4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
4-[4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid has a molecular weight of 409.39 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 29090416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).