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

C27H19F2N3O3 — CID 118424720

IUPAC1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCc1nn(Cc2ccc(Oc3ccc(F)cc3)cc2)c2nc(-c3ccc(F)cc3)cc(C(=O)O)c12
InChIInChI=1S/C27H19F2N3O3/c1-16-25-23(27(33)34)14-24(18-4-6-19(28)7-5-18)30-26(25)32(31-16)15-17-2-10-21(11-3-17)35-22-12-8-20(29)9-13-22/h2-14H,15H2,1H3,(H,33,34)
InChIKeyDZQIXNNPAMCICJ-UHFFFAOYSA-N
MW471.46 g/mol
LogP6.22
Rot. Bonds6

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

1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid (PubChem CID 118424720) has the molecular formula C27H19F2N3O3 and a molecular weight of 471.46 g/mol. Its IUPAC name is 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
PubChem CID118424720
Molecular FormulaC27H19F2N3O3
Molecular Weight471.46 g/mol
Exact Mass471.14
IUPAC Name1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCc1nn(Cc2ccc(Oc3ccc(F)cc3)cc2)c2nc(-c3ccc(F)cc3)cc(C(=O)O)c12
InChIInChI=1S/C27H19F2N3O3/c1-16-25-23(27(33)34)14-24(18-4-6-19(28)7-5-18)30-26(25)32(31-16)15-17-2-10-21(11-3-17)35-22-12-8-20(29)9-13-22/h2-14H,15H2,1H3,(H,33,34)
InChIKeyDZQIXNNPAMCICJ-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 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid (CID 118424720) is 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid is Cc1nn(Cc2ccc(Oc3ccc(F)cc3)cc2)c2nc(-c3ccc(F)cc3)cc(C(=O)O)c12.
What is the InChIKey of 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The InChIKey is DZQIXNNPAMCICJ-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)32(31-16)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 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-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 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 118424720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).