1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid

C25H18FN3O4 — CID 118423394

IUPAC1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCc1nn(Cc2ccc(Oc3ccc(F)cc3)cc2)c2nc(-c3ccco3)cc(C(=O)O)c12
InChIInChI=1S/C25H18FN3O4/c1-15-23-20(25(30)31)13-21(22-3-2-12-32-22)27-24(23)29(28-15)14-16-4-8-18(9-5-16)33-19-10-6-17(26)7-11-19/h2-13H,14H2,1H3,(H,30,31)
InChIKeyZIXUWGGRHVYMNJ-UHFFFAOYSA-N
MW443.43 g/mol
LogP5.68
Rot. Bonds6

About 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid

1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid (PubChem CID 118423394) has the molecular formula C25H18FN3O4 and a molecular weight of 443.43 g/mol. Its IUPAC name is 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
PubChem CID118423394
Molecular FormulaC25H18FN3O4
Molecular Weight443.43 g/mol
Exact Mass443.13
IUPAC Name1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCc1nn(Cc2ccc(Oc3ccc(F)cc3)cc2)c2nc(-c3ccco3)cc(C(=O)O)c12
InChIInChI=1S/C25H18FN3O4/c1-15-23-20(25(30)31)13-21(22-3-2-12-32-22)27-24(23)29(28-15)14-16-4-8-18(9-5-16)33-19-10-6-17(26)7-11-19/h2-13H,14H2,1H3,(H,30,31)
InChIKeyZIXUWGGRHVYMNJ-UHFFFAOYSA-N
XLogP5.68
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid (CID 118423394) is 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid is Cc1nn(Cc2ccc(Oc3ccc(F)cc3)cc2)c2nc(-c3ccco3)cc(C(=O)O)c12.
What is the InChIKey of 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The InChIKey is ZIXUWGGRHVYMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O4/c1-15-23-20(25(30)31)13-21(22-3-2-12-32-22)27-24(23)29(28-15)14-16-4-8-18(9-5-16)33-19-10-6-17(26)7-11-19/h2-13H,14H2,1H3,(H,30,31).
What are the key properties of 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid has a molecular weight of 443.43 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 118423394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).