2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid

C28H22FN3O3 — CID 118423442

IUPAC2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)c3c(C)n(Cc4ccc(Oc5ccc(F)cc5)cc4)nc3n2)cc1
InChIInChI=1S/C28H22FN3O3/c1-17-3-7-20(8-4-17)25-15-24(28(33)34)26-18(2)32(31-27(26)30-25)16-19-5-11-22(12-6-19)35-23-13-9-21(29)10-14-23/h3-15H,16H2,1-2H3,(H,33,34)
InChIKeyZFBHYTRGMAVKPH-UHFFFAOYSA-N
MW467.50 g/mol
LogP6.39
Rot. Bonds6

About 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid

2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid (PubChem CID 118423442) has the molecular formula C28H22FN3O3 and a molecular weight of 467.50 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
PubChem CID118423442
Molecular FormulaC28H22FN3O3
Molecular Weight467.50 g/mol
Exact Mass467.16
IUPAC Name2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)c3c(C)n(Cc4ccc(Oc5ccc(F)cc5)cc4)nc3n2)cc1
InChIInChI=1S/C28H22FN3O3/c1-17-3-7-20(8-4-17)25-15-24(28(33)34)26-18(2)32(31-27(26)30-25)16-19-5-11-22(12-6-19)35-23-13-9-21(29)10-14-23/h3-15H,16H2,1-2H3,(H,33,34)
InChIKeyZFBHYTRGMAVKPH-UHFFFAOYSA-N
XLogP6.39
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid (CID 118423442) is 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)c3c(C)n(Cc4ccc(Oc5ccc(F)cc5)cc4)nc3n2)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The InChIKey is ZFBHYTRGMAVKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O3/c1-17-3-7-20(8-4-17)25-15-24(28(33)34)26-18(2)32(31-27(26)30-25)16-19-5-11-22(12-6-19)35-23-13-9-21(29)10-14-23/h3-15H,16H2,1-2H3,(H,33,34).
What are the key properties of 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid?
2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid has a molecular weight of 467.50 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 118423442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).