4-methyl-3-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride

C25H21ClF3N5 — CID 160808618

About 4-methyl-3-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride

4-methyl-3-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride (PubChem CID 160808618) has the molecular formula C25H21ClF3N5 and a molecular weight of 483.93 g/mol. Its IUPAC name is 4-methyl-3-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: 4-methyl-3-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
• PubChem CID: 160808618
• Molecular Formula: C25H21ClF3N5
• Molecular Weight: 483.93 g/mol
• Exact Mass: 483.14
• IUPAC Name: 4-methyl-3-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
• SMILES: Cc1c(C#N)c(-c2c(F)ccc(F)c2F)nc2n[nH]c(-c3ccc(N4CCCCC4)cc3)c12.Cl
• InChI: InChI=1S/C25H20F3N5.ClH/c1-14-17(13-29)24(21-18(26)9-10-19(27)22(21)28)30-25-20(14)23(31-32-25)15-5-7-16(8-6-15)33-11-3-2-4-12-33;/h5-10H,2-4,11-12H2,1H3,(H,30,31,32);1H
• InChIKey: LLJZYQHWZRLFEN-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 68.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.93
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?

The IUPAC name of 4-methyl-3-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride (CID 160808618) is 4-methyl-3-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride.

What is the SMILES notation for 4-methyl-3-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?

The canonical SMILES for 4-methyl-3-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride is Cc1c(C#N)c(-c2c(F)ccc(F)c2F)nc2n[nH]c(-c3ccc(N4CCCCC4)cc3)c12.Cl.

What is the InChIKey of 4-methyl-3-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?

The InChIKey is LLJZYQHWZRLFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5.ClH/c1-14-17(13-29)24(21-18(26)9-10-19(27)22(21)28)30-25-20(14)23(31-32-25)15-5-7-16(8-6-15)33-11-3-2-4-12-33;/h5-10H,2-4,11-12H2,1H3,(H,30,31,32);1H.

What are the key properties of 4-methyl-3-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?

4-methyl-3-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride has a molecular weight of 483.93 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride is sourced from PubChem (CID 160808618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).