3-[6-[3-(2-methylprop-1-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2-methylprop-2-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol

C58H64F6N18O — CID 160512704

About 3-[6-[3-(2-methylprop-1-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2-methylprop-2-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol

3-[6-[3-(2-methylprop-1-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2-methylprop-2-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol (PubChem CID 160512704) has the molecular formula C58H64F6N18O and a molecular weight of 1143.26 g/mol. Its IUPAC name is 3-[6-[3-(2-methylprop-1-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2-methylprop-2-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 3-[6-[3-(2-methylprop-1-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2-methylprop-2-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol
• PubChem CID: 160512704
• Molecular Formula: C58H64F6N18O
• Molecular Weight: 1143.26 g/mol
• Exact Mass: 1142.54
• IUPAC Name: 3-[6-[3-(2-methylprop-1-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2-methylprop-2-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol
• SMILES: C=C(C)CC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.CC(C)(O)C1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CCN1.CC(C)=CC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1
• InChI: InChI=1S/2C20H21F3N6.C18H22N6O/c2*1-12(2)10-13-11-29(9-8-24-13)16-6-5-15(20(21,22)23)18(26-16)17-14-4-3-7-25-19(14)28-27-17;1-18(2,25)14-11-24(10-9-19-14)15-7-3-6-13(21-15)16-12-5-4-8-20-17(12)23-22-16/h3-7,10,13,24H,8-9,11H2,1-2H3,(H,25,27,28);3-7,13,24H,1,8-11H2,2H3,(H,25,27,28);3-8,14,19,25H,9-11H2,1-2H3,(H,20,22,23)
• InChIKey: QTGHXISHSNLLMG-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 229.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1143.26
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(2-methylprop-1-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2-methylprop-2-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol?

The IUPAC name of 3-[6-[3-(2-methylprop-1-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2-methylprop-2-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol (CID 160512704) is 3-[6-[3-(2-methylprop-1-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2-methylprop-2-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol.

What is the SMILES notation for 3-[6-[3-(2-methylprop-1-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2-methylprop-2-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol?

The canonical SMILES for 3-[6-[3-(2-methylprop-1-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2-methylprop-2-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol is C=C(C)CC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.CC(C)(O)C1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CCN1.CC(C)=CC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.

What is the InChIKey of 3-[6-[3-(2-methylprop-1-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2-methylprop-2-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol?

The InChIKey is QTGHXISHSNLLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H21F3N6.C18H22N6O/c2*1-12(2)10-13-11-29(9-8-24-13)16-6-5-15(20(21,22)23)18(26-16)17-14-4-3-7-25-19(14)28-27-17;1-18(2,25)14-11-24(10-9-19-14)15-7-3-6-13(21-15)16-12-5-4-8-20-17(12)23-22-16/h3-7,10,13,24H,8-9,11H2,1-2H3,(H,25,27,28);3-7,13,24H,1,8-11H2,2H3,(H,25,27,28);3-8,14,19,25H,9-11H2,1-2H3,(H,20,22,23).

What are the key properties of 3-[6-[3-(2-methylprop-1-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2-methylprop-2-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol?

3-[6-[3-(2-methylprop-1-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2-methylprop-2-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol has a molecular weight of 1143.26 g/mol, XLogP of 9.14, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-(2-methylprop-1-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2-methylprop-2-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol is sourced from PubChem (CID 160512704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).