N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]pyridine-3-carboxamide

C25H26BFN2O3S — CID 46897352

About N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]pyridine-3-carboxamide

N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]pyridine-3-carboxamide (PubChem CID 46897352) has the molecular formula C25H26BFN2O3S and a molecular weight of 464.37 g/mol. Its IUPAC name is N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]pyridine-3-carboxamide
• PubChem CID: 46897352
• Molecular Formula: C25H26BFN2O3S
• Molecular Weight: 464.37 g/mol
• Exact Mass: 464.17
• IUPAC Name: N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]pyridine-3-carboxamide
• SMILES: CC1(C)OB(c2ccccc2CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)OC1(C)C
• InChI: InChI=1S/C25H26BFN2O3S/c1-24(2)25(3,4)32-26(31-24)21-8-6-5-7-18(21)16-33-22-14-9-17(15-28-22)23(30)29-20-12-10-19(27)11-13-20/h5-15H,16H2,1-4H3,(H,29,30)
• InChIKey: RIOHWDJTMAJIGL-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.37
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]pyridine-3-carboxamide?

The IUPAC name of N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]pyridine-3-carboxamide (CID 46897352) is N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]pyridine-3-carboxamide.

What is the SMILES notation for N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]pyridine-3-carboxamide?

The canonical SMILES for N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]pyridine-3-carboxamide is CC1(C)OB(c2ccccc2CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)OC1(C)C.

What is the InChIKey of N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]pyridine-3-carboxamide?

The InChIKey is RIOHWDJTMAJIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BFN2O3S/c1-24(2)25(3,4)32-26(31-24)21-8-6-5-7-18(21)16-33-22-14-9-17(15-28-22)23(30)29-20-12-10-19(27)11-13-20/h5-15H,16H2,1-4H3,(H,29,30).

What are the key properties of N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]pyridine-3-carboxamide?

N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 464.37 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 46897352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).