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

C27H19F2N3O3 — CID 118424963

IUPAC2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCc1c2c(C(=O)O)cc(-c3ccc(F)cc3)nc2nn1Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C27H19F2N3O3/c1-16-25-23(27(33)34)14-24(18-4-6-19(28)7-5-18)30-26(25)31-32(16)15-17-2-10-21(11-3-17)35-22-12-8-20(29)9-13-22/h2-14H,15H2,1H3,(H,33,34)
InChIKeyUQQPDYOIQLEWRV-UHFFFAOYSA-N
MW471.46 g/mol
LogP6.22
Rot. Bonds6

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

2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid (PubChem CID 118424963) has the molecular formula C27H19F2N3O3 and a molecular weight of 471.46 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
PubChem CID118424963
Molecular FormulaC27H19F2N3O3
Molecular Weight471.46 g/mol
Exact Mass471.14
IUPAC Name2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCc1c2c(C(=O)O)cc(-c3ccc(F)cc3)nc2nn1Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C27H19F2N3O3/c1-16-25-23(27(33)34)14-24(18-4-6-19(28)7-5-18)30-26(25)31-32(16)15-17-2-10-21(11-3-17)35-22-12-8-20(29)9-13-22/h2-14H,15H2,1H3,(H,33,34)
InChIKeyUQQPDYOIQLEWRV-UHFFFAOYSA-N
XLogP6.22
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 56.22
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]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid (CID 118424963) is 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid is Cc1c2c(C(=O)O)cc(-c3ccc(F)cc3)nc2nn1Cc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
The InChIKey is UQQPDYOIQLEWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N3O3/c1-16-25-23(27(33)34)14-24(18-4-6-19(28)7-5-18)30-26(25)31-32(16)15-17-2-10-21(11-3-17)35-22-12-8-20(29)9-13-22/h2-14H,15H2,1H3,(H,33,34).
What are the key properties of 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid has a molecular weight of 471.46 g/mol, XLogP of 6.22, 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]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 118424963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).