2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;1-benzyl-6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoropyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate

C52H48F2N12O3 — CID 167652196

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

2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;1-benzyl-6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoropyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate (PubChem CID 167652196) has the molecular formula C52H48F2N12O3 and a molecular weight of 927.03 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;1-benzyl-6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoropyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate.

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;1-benzyl-6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoropyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate
• PubChem CID: 167652196
• Molecular Formula: C52H48F2N12O3
• Molecular Weight: 927.03 g/mol
• Exact Mass: 926.39
• 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;1-benzyl-6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoropyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate
• SMILES: NN.Nc1nn(Cc2ccccc2)c2nc(Nc3cccc4c3CCC4)c(F)cc12.O.O=C1c2ccccc2C(=O)N1c1nn(Cc2ccccc2)c2nc(Nc3cccc4c3CCC4)c(F)cc12
• InChI: InChI=1S/C30H22FN5O2.C22H20FN5.H4N2.H2O/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;23-18-12-17-20(24)27-28(13-14-6-2-1-3-7-14)22(17)26-21(18)25-19-11-5-9-15-8-4-10-16(15)19;1-2;/h1-5,7-9,11-13,15-16H,6,10,14,17H2,(H,32,33);1-3,5-7,9,11-12H,4,8,10,13H2,(H2,24,27)(H,25,26);1-2H2;1H2
• InChIKey: SHRKXXGGUDLMNS-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 232.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.03
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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;1-benzyl-6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoropyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate?

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;1-benzyl-6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoropyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate (CID 167652196) is 2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;1-benzyl-6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoropyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate.

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;1-benzyl-6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoropyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate?

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;1-benzyl-6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoropyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate is NN.Nc1nn(Cc2ccccc2)c2nc(Nc3cccc4c3CCC4)c(F)cc12.O.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;1-benzyl-6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoropyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate?

The InChIKey is SHRKXXGGUDLMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN5O2.C22H20FN5.H4N2.H2O/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;23-18-12-17-20(24)27-28(13-14-6-2-1-3-7-14)22(17)26-21(18)25-19-11-5-9-15-8-4-10-16(15)19;1-2;/h1-5,7-9,11-13,15-16H,6,10,14,17H2,(H,32,33);1-3,5-7,9,11-12H,4,8,10,13H2,(H2,24,27)(H,25,26);1-2H2;1H2.

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;1-benzyl-6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoropyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate?

2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;1-benzyl-6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoropyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate has a molecular weight of 927.03 g/mol, XLogP of 8.08, 9 rotatable bonds, 5 hydrogen bond donors, and 13 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;1-benzyl-6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoropyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate is sourced from PubChem (CID 167652196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).