5-bromo-2-methylpyridine;5-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-pyrrole

C28H30BBrF2N2O2 — CID 91344247

About 5-bromo-2-methylpyridine;5-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-pyrrole

5-bromo-2-methylpyridine;5-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-pyrrole (PubChem CID 91344247) has the molecular formula C28H30BBrF2N2O2 and a molecular weight of 555.27 g/mol. Its IUPAC name is 5-bromo-2-methylpyridine;5-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

• Compound Name: 5-bromo-2-methylpyridine;5-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-pyrrole
• PubChem CID: 91344247
• Molecular Formula: C28H30BBrF2N2O2
• Molecular Weight: 555.27 g/mol
• Exact Mass: 554.16
• IUPAC Name: 5-bromo-2-methylpyridine;5-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-pyrrole
• SMILES: CC1(C)OB(c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)OC1(C)C.Cc1ccc(Br)cn1
• InChI: InChI=1S/C22H24BF2NO2.C6H6BrN/c1-21(2)22(3,4)28-23(27-21)15-10-8-14(9-11-15)18-12-13-19(26-18)20-16(24)6-5-7-17(20)25;1-5-2-3-6(7)4-8-5/h5-11,18H,12-13H2,1-4H3;2-4H,1H3
• InChIKey: UHLBVOHLOQGDOB-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 43.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.27
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylpyridine;5-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-pyrrole?

The IUPAC name of 5-bromo-2-methylpyridine;5-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-pyrrole (CID 91344247) is 5-bromo-2-methylpyridine;5-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-pyrrole.

What is the SMILES notation for 5-bromo-2-methylpyridine;5-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-pyrrole?

The canonical SMILES for 5-bromo-2-methylpyridine;5-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-pyrrole is CC1(C)OB(c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)OC1(C)C.Cc1ccc(Br)cn1.

What is the InChIKey of 5-bromo-2-methylpyridine;5-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-pyrrole?

The InChIKey is UHLBVOHLOQGDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BF2NO2.C6H6BrN/c1-21(2)22(3,4)28-23(27-21)15-10-8-14(9-11-15)18-12-13-19(26-18)20-16(24)6-5-7-17(20)25;1-5-2-3-6(7)4-8-5/h5-11,18H,12-13H2,1-4H3;2-4H,1H3.

What are the key properties of 5-bromo-2-methylpyridine;5-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-pyrrole?

5-bromo-2-methylpyridine;5-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 555.27 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-methylpyridine;5-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 91344247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).