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

C28H20F3N5O — CID 159104184

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

3-(furan-2-yl)-4-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (PubChem CID 159104184) has the molecular formula C28H20F3N5O and a molecular weight of 499.50 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 3-(furan-2-yl)-4-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
• PubChem CID: 159104184
• Molecular Formula: C28H20F3N5O
• Molecular Weight: 499.50 g/mol
• Exact Mass: 499.16
• IUPAC Name: 3-(furan-2-yl)-4-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
• SMILES: N#Cc1c(-c2c(F)ccc(F)c2F)nc2n[nH]c(-c3ccco3)c2c1-c1ccc(N2CCCCC2)cc1
• InChI: InChI=1S/C28H20F3N5O/c29-19-10-11-20(30)25(31)23(19)26-18(15-32)22(16-6-8-17(9-7-16)36-12-2-1-3-13-36)24-27(21-5-4-14-37-21)34-35-28(24)33-26/h4-11,14H,1-3,12-13H2,(H,33,34,35)
• InChIKey: KDQZYOVWLWHVME-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 81.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.50
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(furan-2-yl)-4-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (CID 159104184) is 3-(furan-2-yl)-4-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile.

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

The canonical SMILES for 3-(furan-2-yl)-4-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile is N#Cc1c(-c2c(F)ccc(F)c2F)nc2n[nH]c(-c3ccco3)c2c1-c1ccc(N2CCCCC2)cc1.

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

The InChIKey is KDQZYOVWLWHVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N5O/c29-19-10-11-20(30)25(31)23(19)26-18(15-32)22(16-6-8-17(9-7-16)36-12-2-1-3-13-36)24-27(21-5-4-14-37-21)34-35-28(24)33-26/h4-11,14H,1-3,12-13H2,(H,33,34,35).

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

3-(furan-2-yl)-4-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile has a molecular weight of 499.50 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-2-yl)-4-(4-piperidin-1-ylphenyl)-6-(2,3,6-trifluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 159104184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).