6-(2-fluoro-4-hydroxyphenyl)-3-(4-nitrophenyl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

C30H23FN6O3 — CID 158096616

About 6-(2-fluoro-4-hydroxyphenyl)-3-(4-nitrophenyl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

6-(2-fluoro-4-hydroxyphenyl)-3-(4-nitrophenyl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (PubChem CID 158096616) has the molecular formula C30H23FN6O3 and a molecular weight of 534.55 g/mol. Its IUPAC name is 6-(2-fluoro-4-hydroxyphenyl)-3-(4-nitrophenyl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-(2-fluoro-4-hydroxyphenyl)-3-(4-nitrophenyl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
• PubChem CID: 158096616
• Molecular Formula: C30H23FN6O3
• Molecular Weight: 534.55 g/mol
• Exact Mass: 534.18
• IUPAC Name: 6-(2-fluoro-4-hydroxyphenyl)-3-(4-nitrophenyl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
• SMILES: N#Cc1c(-c2ccc(O)cc2F)nc2n[nH]c(-c3ccc([N+](=O)[O-])cc3)c2c1-c1ccc(N2CCCCC2)cc1
• InChI: InChI=1S/C30H23FN6O3/c31-25-16-22(38)12-13-23(25)29-24(17-32)26(18-4-8-20(9-5-18)36-14-2-1-3-15-36)27-28(34-35-30(27)33-29)19-6-10-21(11-7-19)37(39)40/h4-13,16,38H,1-3,14-15H2,(H,33,34,35)
• InChIKey: FOSZAYIHYWUEOU-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 131.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-(2-fluoro-4-hydroxyphenyl)-3-(4-nitrophenyl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (CID 158096616) is 6-(2-fluoro-4-hydroxyphenyl)-3-(4-nitrophenyl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile.

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

The canonical SMILES for 6-(2-fluoro-4-hydroxyphenyl)-3-(4-nitrophenyl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile is N#Cc1c(-c2ccc(O)cc2F)nc2n[nH]c(-c3ccc([N+](=O)[O-])cc3)c2c1-c1ccc(N2CCCCC2)cc1.

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

The InChIKey is FOSZAYIHYWUEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN6O3/c31-25-16-22(38)12-13-23(25)29-24(17-32)26(18-4-8-20(9-5-18)36-14-2-1-3-15-36)27-28(34-35-30(27)33-29)19-6-10-21(11-7-19)37(39)40/h4-13,16,38H,1-3,14-15H2,(H,33,34,35).

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

6-(2-fluoro-4-hydroxyphenyl)-3-(4-nitrophenyl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile has a molecular weight of 534.55 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-fluoro-4-hydroxyphenyl)-3-(4-nitrophenyl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 158096616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).