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

C30H22FN5O2 — CID 164844378

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

2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione (PubChem CID 164844378) has the molecular formula C30H22FN5O2 and a molecular weight of 503.54 g/mol. Its IUPAC name is 2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione
• PubChem CID: 164844378
• Molecular Formula: C30H22FN5O2
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.18
• IUPAC Name: 2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1c1nn(Cc2ccccc2)c2nc(Nc3cccc4c3CCC4)c(F)cc12
• InChI: InChI=1S/C30H22FN5O2/c31-24-16-23-27(33-26(24)32-25-15-7-11-19-10-6-14-20(19)25)35(17-18-8-2-1-3-9-18)34-28(23)36-29(37)21-12-4-5-13-22(21)30(36)38/h1-5,7-9,11-13,15-16H,6,10,14,17H2,(H,32,33)
• InChIKey: KKRUNJIOMIARQQ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione (CID 164844378) is 2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1nn(Cc2ccccc2)c2nc(Nc3cccc4c3CCC4)c(F)cc12.

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

The InChIKey is KKRUNJIOMIARQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN5O2/c31-24-16-23-27(33-26(24)32-25-15-7-11-19-10-6-14-20(19)25)35(17-18-8-2-1-3-9-18)34-28(23)36-29(37)21-12-4-5-13-22(21)30(36)38/h1-5,7-9,11-13,15-16H,6,10,14,17H2,(H,32,33).

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

2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione has a molecular weight of 503.54 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 164844378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).