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

C31H22FN5O3 — CID 164844322

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

2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-phenacylpyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione (PubChem CID 164844322) has the molecular formula C31H22FN5O3 and a molecular weight of 531.55 g/mol. Its IUPAC name is 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-phenacylpyrazolo[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-phenacylpyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione
• PubChem CID: 164844322
• Molecular Formula: C31H22FN5O3
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.17
• IUPAC Name: 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-phenacylpyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione
• SMILES: O=C(Cn1nc(N2C(=O)c3ccccc3C2=O)c2cc(F)c(Nc3cccc4c3CCC4)nc21)c1ccccc1
• InChI: InChI=1S/C31H22FN5O3/c32-24-16-23-28(34-27(24)33-25-15-7-11-18-10-6-14-20(18)25)36(17-26(38)19-8-2-1-3-9-19)35-29(23)37-30(39)21-12-4-5-13-22(21)31(37)40/h1-5,7-9,11-13,15-16H,6,10,14,17H2,(H,33,34)
• InChIKey: MPRDGAAWUHASLH-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	5.49
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-phenacylpyrazolo[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-phenacylpyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione (CID 164844322) is 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-phenacylpyrazolo[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-phenacylpyrazolo[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-phenacylpyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione is O=C(Cn1nc(N2C(=O)c3ccccc3C2=O)c2cc(F)c(Nc3cccc4c3CCC4)nc21)c1ccccc1.

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

The InChIKey is MPRDGAAWUHASLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN5O3/c32-24-16-23-28(34-27(24)33-25-15-7-11-18-10-6-14-20(18)25)36(17-26(38)19-8-2-1-3-9-19)35-29(23)37-30(39)21-12-4-5-13-22(21)31(37)40/h1-5,7-9,11-13,15-16H,6,10,14,17H2,(H,33,34).

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

2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-phenacylpyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione has a molecular weight of 531.55 g/mol, XLogP of 5.49, 6 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-phenacylpyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 164844322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).