1-(benzenesulfonyl)-3-fluoro-6-[1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridin-5-yl]indazol-4-amine

C26H19FN6O4S2 — CID 66695750

IUPAC1-(benzenesulfonyl)-3-fluoro-6-[1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridin-5-yl]indazol-4-amine
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(-c4cc(N)c5c(F)nn(S(=O)(=O)c6ccccc6)c5c4)cnc32)cc1
InChIInChI=1S/C26H19FN6O4S2/c1-16-7-9-21(10-8-16)39(36,37)33-26-19(15-30-33)11-18(14-29-26)17-12-22(28)24-23(13-17)32(31-25(24)27)38(34,35)20-5-3-2-4-6-20/h2-15H,28H2,1H3
InChIKeyJWFGORQXRMDOJI-UHFFFAOYSA-N
MW562.61 g/mol
LogP3.95
Rot. Bonds5

About 1-(benzenesulfonyl)-3-fluoro-6-[1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridin-5-yl]indazol-4-amine

1-(benzenesulfonyl)-3-fluoro-6-[1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridin-5-yl]indazol-4-amine (PubChem CID 66695750) has the molecular formula C26H19FN6O4S2 and a molecular weight of 562.61 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-fluoro-6-[1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridin-5-yl]indazol-4-amine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-fluoro-6-[1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridin-5-yl]indazol-4-amine
PubChem CID66695750
Molecular FormulaC26H19FN6O4S2
Molecular Weight562.61 g/mol
Exact Mass562.09
IUPAC Name1-(benzenesulfonyl)-3-fluoro-6-[1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridin-5-yl]indazol-4-amine
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(-c4cc(N)c5c(F)nn(S(=O)(=O)c6ccccc6)c5c4)cnc32)cc1
InChIInChI=1S/C26H19FN6O4S2/c1-16-7-9-21(10-8-16)39(36,37)33-26-19(15-30-33)11-18(14-29-26)17-12-22(28)24-23(13-17)32(31-25(24)27)38(34,35)20-5-3-2-4-6-20/h2-15H,28H2,1H3
InChIKeyJWFGORQXRMDOJI-UHFFFAOYSA-N
XLogP3.95
TPSA142.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-fluoro-6-[1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridin-5-yl]indazol-4-amine?
The IUPAC name of 1-(benzenesulfonyl)-3-fluoro-6-[1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridin-5-yl]indazol-4-amine (CID 66695750) is 1-(benzenesulfonyl)-3-fluoro-6-[1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridin-5-yl]indazol-4-amine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-fluoro-6-[1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridin-5-yl]indazol-4-amine?
The canonical SMILES for 1-(benzenesulfonyl)-3-fluoro-6-[1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridin-5-yl]indazol-4-amine is Cc1ccc(S(=O)(=O)n2ncc3cc(-c4cc(N)c5c(F)nn(S(=O)(=O)c6ccccc6)c5c4)cnc32)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-fluoro-6-[1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridin-5-yl]indazol-4-amine?
The InChIKey is JWFGORQXRMDOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN6O4S2/c1-16-7-9-21(10-8-16)39(36,37)33-26-19(15-30-33)11-18(14-29-26)17-12-22(28)24-23(13-17)32(31-25(24)27)38(34,35)20-5-3-2-4-6-20/h2-15H,28H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-3-fluoro-6-[1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridin-5-yl]indazol-4-amine?
1-(benzenesulfonyl)-3-fluoro-6-[1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridin-5-yl]indazol-4-amine has a molecular weight of 562.61 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-fluoro-6-[1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridin-5-yl]indazol-4-amine is sourced from PubChem (CID 66695750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).