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

C30H24FN6O2+ — CID 164844379

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

2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(2-pyridin-1-ium-1-ylethyl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione (PubChem CID 164844379) has the molecular formula C30H24FN6O2+ and a molecular weight of 519.56 g/mol. Its IUPAC name is 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(2-pyridin-1-ium-1-ylethyl)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-(2-pyridin-1-ium-1-ylethyl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione
• PubChem CID: 164844379
• Molecular Formula: C30H24FN6O2+
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.19
• IUPAC Name: 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(2-pyridin-1-ium-1-ylethyl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1c1nn(CC[n+]2ccccc2)c2nc(Nc3cccc4c3CCC4)c(F)cc12
• InChI: InChI=1S/C30H24FN6O2/c31-24-18-23-27(33-26(24)32-25-13-7-9-19-8-6-12-20(19)25)36(17-16-35-14-4-1-5-15-35)34-28(23)37-29(38)21-10-2-3-11-22(21)30(37)39/h1-5,7,9-11,13-15,18H,6,8,12,16-17H2,(H,32,33)/q+1
• InChIKey: DNPBMHQHSJTUOX-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(2-pyridin-1-ium-1-ylethyl)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-(2-pyridin-1-ium-1-ylethyl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione (CID 164844379) is 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(2-pyridin-1-ium-1-ylethyl)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-(2-pyridin-1-ium-1-ylethyl)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-(2-pyridin-1-ium-1-ylethyl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1nn(CC[n+]2ccccc2)c2nc(Nc3cccc4c3CCC4)c(F)cc12.

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

The InChIKey is DNPBMHQHSJTUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN6O2/c31-24-18-23-27(33-26(24)32-25-13-7-9-19-8-6-12-20(19)25)36(17-16-35-14-4-1-5-15-35)34-28(23)37-29(38)21-10-2-3-11-22(21)30(37)39/h1-5,7,9-11,13-15,18H,6,8,12,16-17H2,(H,32,33)/q+1.

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

2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(2-pyridin-1-ium-1-ylethyl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione has a molecular weight of 519.56 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(2-pyridin-1-ium-1-ylethyl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 164844379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).