3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine

C24H18FN3O3S2 — CID 90221180

IUPAC3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine
SMILESCOc1cc(F)ccc1-c1nn(S(=O)(=O)c2ccc(C)cc2)c2nccc(-c3ccsc3)c12
InChIInChI=1S/C24H18FN3O3S2/c1-15-3-6-18(7-4-15)33(29,30)28-24-22(19(9-11-26-24)16-10-12-32-14-16)23(27-28)20-8-5-17(25)13-21(20)31-2/h3-14H,1-2H3
InChIKeySZMOYBHKAUZPNH-UHFFFAOYSA-N
MW479.56 g/mol
LogP5.52
Rot. Bonds5

About 3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine

3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine (PubChem CID 90221180) has the molecular formula C24H18FN3O3S2 and a molecular weight of 479.56 g/mol. Its IUPAC name is 3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine
PubChem CID90221180
Molecular FormulaC24H18FN3O3S2
Molecular Weight479.56 g/mol
Exact Mass479.08
IUPAC Name3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine
SMILESCOc1cc(F)ccc1-c1nn(S(=O)(=O)c2ccc(C)cc2)c2nccc(-c3ccsc3)c12
InChIInChI=1S/C24H18FN3O3S2/c1-15-3-6-18(7-4-15)33(29,30)28-24-22(19(9-11-26-24)16-10-12-32-14-16)23(27-28)20-8-5-17(25)13-21(20)31-2/h3-14H,1-2H3
InChIKeySZMOYBHKAUZPNH-UHFFFAOYSA-N
XLogP5.52
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine?
The IUPAC name of 3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine (CID 90221180) is 3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine is COc1cc(F)ccc1-c1nn(S(=O)(=O)c2ccc(C)cc2)c2nccc(-c3ccsc3)c12.
What is the InChIKey of 3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine?
The InChIKey is SZMOYBHKAUZPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O3S2/c1-15-3-6-18(7-4-15)33(29,30)28-24-22(19(9-11-26-24)16-10-12-32-14-16)23(27-28)20-8-5-17(25)13-21(20)31-2/h3-14H,1-2H3.
What are the key properties of 3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine?
3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine has a molecular weight of 479.56 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine is sourced from PubChem (CID 90221180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).