(4-fluorophenyl)boronic acid;methane;(3R)-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-N-(3-phenyl-1H-indazol-5-yl)pyrrolidine-3-carboxamide;phenylboronic acid

C45H49B2F4N5O6 — CID 160760558

About (4-fluorophenyl)boronic acid;methane;(3R)-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-N-(3-phenyl-1H-indazol-5-yl)pyrrolidine-3-carboxamide;phenylboronic acid

(4-fluorophenyl)boronic acid;methane;(3R)-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-N-(3-phenyl-1H-indazol-5-yl)pyrrolidine-3-carboxamide;phenylboronic acid (PubChem CID 160760558) has the molecular formula C45H49B2F4N5O6 and a molecular weight of 853.53 g/mol. Its IUPAC name is (4-fluorophenyl)boronic acid;methane;(3R)-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-N-(3-phenyl-1H-indazol-5-yl)pyrrolidine-3-carboxamide;phenylboronic acid.

Molecular Properties

• Compound Name: (4-fluorophenyl)boronic acid;methane;(3R)-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-N-(3-phenyl-1H-indazol-5-yl)pyrrolidine-3-carboxamide;phenylboronic acid
• PubChem CID: 160760558
• Molecular Formula: C45H49B2F4N5O6
• Molecular Weight: 853.53 g/mol
• Exact Mass: 853.38
• IUPAC Name: (4-fluorophenyl)boronic acid;methane;(3R)-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-N-(3-phenyl-1H-indazol-5-yl)pyrrolidine-3-carboxamide;phenylboronic acid
• SMILES: C.O=C(Nc1ccc2[nH]nc(-c3ccccc3)c2c1)[C@@H]1CCN(CC(=O)N2CCC(c3cccc(C(F)(F)F)c3)CC2)C1.OB(O)c1ccc(F)cc1.OB(O)c1ccccc1
• InChI: InChI=1S/C32H32F3N5O2.C6H6BFO2.C6H7BO2.CH4/c33-32(34,35)25-8-4-7-23(17-25)21-12-15-40(16-13-21)29(41)20-39-14-11-24(19-39)31(42)36-26-9-10-28-27(18-26)30(38-37-28)22-5-2-1-3-6-22;8-6-3-1-5(2-4-6)7(9)10;8-7(9)6-4-2-1-3-5-6;/h1-10,17-18,21,24H,11-16,19-20H2,(H,36,42)(H,37,38);1-4,9-10H;1-5,8-9H;1H4/t24-;;;/m1.../s1
• InChIKey: RXZWGOQXOOKTGI-DYDNMMRMSA-N
• XLogP: 5.42
• TPSA: 162.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.53
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)boronic acid;methane;(3R)-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-N-(3-phenyl-1H-indazol-5-yl)pyrrolidine-3-carboxamide;phenylboronic acid?

The IUPAC name of (4-fluorophenyl)boronic acid;methane;(3R)-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-N-(3-phenyl-1H-indazol-5-yl)pyrrolidine-3-carboxamide;phenylboronic acid (CID 160760558) is (4-fluorophenyl)boronic acid;methane;(3R)-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-N-(3-phenyl-1H-indazol-5-yl)pyrrolidine-3-carboxamide;phenylboronic acid.

What is the SMILES notation for (4-fluorophenyl)boronic acid;methane;(3R)-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-N-(3-phenyl-1H-indazol-5-yl)pyrrolidine-3-carboxamide;phenylboronic acid?

The canonical SMILES for (4-fluorophenyl)boronic acid;methane;(3R)-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-N-(3-phenyl-1H-indazol-5-yl)pyrrolidine-3-carboxamide;phenylboronic acid is C.O=C(Nc1ccc2[nH]nc(-c3ccccc3)c2c1)[C@@H]1CCN(CC(=O)N2CCC(c3cccc(C(F)(F)F)c3)CC2)C1.OB(O)c1ccc(F)cc1.OB(O)c1ccccc1.

What is the InChIKey of (4-fluorophenyl)boronic acid;methane;(3R)-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-N-(3-phenyl-1H-indazol-5-yl)pyrrolidine-3-carboxamide;phenylboronic acid?

The InChIKey is RXZWGOQXOOKTGI-DYDNMMRMSA-N. The full InChI is InChI=1S/C32H32F3N5O2.C6H6BFO2.C6H7BO2.CH4/c33-32(34,35)25-8-4-7-23(17-25)21-12-15-40(16-13-21)29(41)20-39-14-11-24(19-39)31(42)36-26-9-10-28-27(18-26)30(38-37-28)22-5-2-1-3-6-22;8-6-3-1-5(2-4-6)7(9)10;8-7(9)6-4-2-1-3-5-6;/h1-10,17-18,21,24H,11-16,19-20H2,(H,36,42)(H,37,38);1-4,9-10H;1-5,8-9H;1H4/t24-;;;/m1.../s1.

What are the key properties of (4-fluorophenyl)boronic acid;methane;(3R)-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-N-(3-phenyl-1H-indazol-5-yl)pyrrolidine-3-carboxamide;phenylboronic acid?

(4-fluorophenyl)boronic acid;methane;(3R)-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-N-(3-phenyl-1H-indazol-5-yl)pyrrolidine-3-carboxamide;phenylboronic acid has a molecular weight of 853.53 g/mol, XLogP of 5.42, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl)boronic acid;methane;(3R)-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-N-(3-phenyl-1H-indazol-5-yl)pyrrolidine-3-carboxamide;phenylboronic acid is sourced from PubChem (CID 160760558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).