6-(2-fluoro-4-phenylmethoxyphenyl)-3-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid

C26H24FN3O4 — CID 86680321

IUPAC6-(2-fluoro-4-phenylmethoxyphenyl)-3-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCc1nn(C2CCCCO2)c2nc(-c3ccc(OCc4ccccc4)cc3F)cc(C(=O)O)c12
InChIInChI=1S/C26H24FN3O4/c1-16-24-20(26(31)32)14-22(28-25(24)30(29-16)23-9-5-6-12-33-23)19-11-10-18(13-21(19)27)34-15-17-7-3-2-4-8-17/h2-4,7-8,10-11,13-14,23H,5-6,9,12,15H2,1H3,(H,31,32)
InChIKeyMMEIYNDJSOOULB-UHFFFAOYSA-N
MW461.49 g/mol
LogP5.52
Rot. Bonds6

About 6-(2-fluoro-4-phenylmethoxyphenyl)-3-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid

6-(2-fluoro-4-phenylmethoxyphenyl)-3-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid (PubChem CID 86680321) has the molecular formula C26H24FN3O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is 6-(2-fluoro-4-phenylmethoxyphenyl)-3-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-(2-fluoro-4-phenylmethoxyphenyl)-3-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
PubChem CID86680321
Molecular FormulaC26H24FN3O4
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC Name6-(2-fluoro-4-phenylmethoxyphenyl)-3-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCc1nn(C2CCCCO2)c2nc(-c3ccc(OCc4ccccc4)cc3F)cc(C(=O)O)c12
InChIInChI=1S/C26H24FN3O4/c1-16-24-20(26(31)32)14-22(28-25(24)30(29-16)23-9-5-6-12-33-23)19-11-10-18(13-21(19)27)34-15-17-7-3-2-4-8-17/h2-4,7-8,10-11,13-14,23H,5-6,9,12,15H2,1H3,(H,31,32)
InChIKeyMMEIYNDJSOOULB-UHFFFAOYSA-N
XLogP5.52
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-phenylmethoxyphenyl)-3-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 6-(2-fluoro-4-phenylmethoxyphenyl)-3-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid (CID 86680321) is 6-(2-fluoro-4-phenylmethoxyphenyl)-3-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 6-(2-fluoro-4-phenylmethoxyphenyl)-3-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 6-(2-fluoro-4-phenylmethoxyphenyl)-3-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid is Cc1nn(C2CCCCO2)c2nc(-c3ccc(OCc4ccccc4)cc3F)cc(C(=O)O)c12.
What is the InChIKey of 6-(2-fluoro-4-phenylmethoxyphenyl)-3-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The InChIKey is MMEIYNDJSOOULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4/c1-16-24-20(26(31)32)14-22(28-25(24)30(29-16)23-9-5-6-12-33-23)19-11-10-18(13-21(19)27)34-15-17-7-3-2-4-8-17/h2-4,7-8,10-11,13-14,23H,5-6,9,12,15H2,1H3,(H,31,32).
What are the key properties of 6-(2-fluoro-4-phenylmethoxyphenyl)-3-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
6-(2-fluoro-4-phenylmethoxyphenyl)-3-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid has a molecular weight of 461.49 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-phenylmethoxyphenyl)-3-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 86680321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).