2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione

C28H24FN5O3 — CID 153357661

About 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione

2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione (PubChem CID 153357661) has the molecular formula C28H24FN5O3 and a molecular weight of 497.53 g/mol. Its IUPAC name is 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione
• PubChem CID: 153357661
• Molecular Formula: C28H24FN5O3
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.19
• IUPAC Name: 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1c1nn(C2CCCCO2)c2nc(Nc3cccc4c3CCC4)c(F)cc12
• InChI: InChI=1S/C28H24FN5O3/c29-21-15-20-25(31-24(21)30-22-12-6-8-16-7-5-11-17(16)22)34(23-13-3-4-14-37-23)32-26(20)33-27(35)18-9-1-2-10-19(18)28(33)36/h1-2,6,8-10,12,15,23H,3-5,7,11,13-14H2,(H,30,31)
• InChIKey: XPKSQAKWXPCTMT-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione?

The IUPAC name of 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione (CID 153357661) is 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1nn(C2CCCCO2)c2nc(Nc3cccc4c3CCC4)c(F)cc12.

What is the InChIKey of 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione?

The InChIKey is XPKSQAKWXPCTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O3/c29-21-15-20-25(31-24(21)30-22-12-6-8-16-7-5-11-17(16)22)34(23-13-3-4-14-37-23)32-26(20)33-27(35)18-9-1-2-10-19(18)28(33)36/h1-2,6,8-10,12,15,23H,3-5,7,11,13-14H2,(H,30,31).

What are the key properties of 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione?

2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione has a molecular weight of 497.53 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 153357661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).