2-fluoro-5-[6-[4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;2-fluoro-5-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;(2-formylphenyl)boronic acid

C54H34BF8IN8O6 — CID 159437846

About 2-fluoro-5-[6-[4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;2-fluoro-5-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;(2-formylphenyl)boronic acid

2-fluoro-5-[6-[4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;2-fluoro-5-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;(2-formylphenyl)boronic acid (PubChem CID 159437846) has the molecular formula C54H34BF8IN8O6 and a molecular weight of 1180.62 g/mol. Its IUPAC name is 2-fluoro-5-[6-[4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;2-fluoro-5-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;(2-formylphenyl)boronic acid.

Molecular Properties

• Compound Name: 2-fluoro-5-[6-[4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;2-fluoro-5-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;(2-formylphenyl)boronic acid
• PubChem CID: 159437846
• Molecular Formula: C54H34BF8IN8O6
• Molecular Weight: 1180.62 g/mol
• Exact Mass: 1180.16
• IUPAC Name: 2-fluoro-5-[6-[4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;2-fluoro-5-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;(2-formylphenyl)boronic acid
• SMILES: N#Cc1cc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4C=O)cc2)CC3)ccc1F.N#Cc1cc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(I)cc2)CC3)ccc1F.O=Cc1ccccc1B(O)O
• InChI: InChI=1S/C27H16F4N4O2.C20H11F4IN4O.C7H7BO3/c28-23-10-9-20(13-18(23)14-32)35-24-22(25(33-35)27(29,30)31)11-12-34(26(24)37)19-7-5-16(6-8-19)21-4-2-1-3-17(21)15-36;21-16-6-5-14(9-11(16)10-26)29-17-15(18(27-29)20(22,23)24)7-8-28(19(17)30)13-3-1-12(25)2-4-13;9-5-6-3-1-2-4-7(6)8(10)11/h1-10,13,15H,11-12H2;1-6,9H,7-8H2;1-5,10-11H
• InChIKey: LRULDVLKFKEGSJ-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 198.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.62
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[6-[4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;2-fluoro-5-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;(2-formylphenyl)boronic acid?

The IUPAC name of 2-fluoro-5-[6-[4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;2-fluoro-5-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;(2-formylphenyl)boronic acid (CID 159437846) is 2-fluoro-5-[6-[4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;2-fluoro-5-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;(2-formylphenyl)boronic acid.

What is the SMILES notation for 2-fluoro-5-[6-[4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;2-fluoro-5-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;(2-formylphenyl)boronic acid?

The canonical SMILES for 2-fluoro-5-[6-[4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;2-fluoro-5-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;(2-formylphenyl)boronic acid is N#Cc1cc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4C=O)cc2)CC3)ccc1F.N#Cc1cc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(I)cc2)CC3)ccc1F.O=Cc1ccccc1B(O)O.

What is the InChIKey of 2-fluoro-5-[6-[4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;2-fluoro-5-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;(2-formylphenyl)boronic acid?

The InChIKey is LRULDVLKFKEGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F4N4O2.C20H11F4IN4O.C7H7BO3/c28-23-10-9-20(13-18(23)14-32)35-24-22(25(33-35)27(29,30)31)11-12-34(26(24)37)19-7-5-16(6-8-19)21-4-2-1-3-17(21)15-36;21-16-6-5-14(9-11(16)10-26)29-17-15(18(27-29)20(22,23)24)7-8-28(19(17)30)13-3-1-12(25)2-4-13;9-5-6-3-1-2-4-7(6)8(10)11/h1-10,13,15H,11-12H2;1-6,9H,7-8H2;1-5,10-11H.

What are the key properties of 2-fluoro-5-[6-[4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;2-fluoro-5-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;(2-formylphenyl)boronic acid?

2-fluoro-5-[6-[4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;2-fluoro-5-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;(2-formylphenyl)boronic acid has a molecular weight of 1180.62 g/mol, XLogP of 9.47, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[6-[4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;2-fluoro-5-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;(2-formylphenyl)boronic acid is sourced from PubChem (CID 159437846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).