5-bromo-2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine

C18H21BBrFN2O2 — CID 171112754

About 5-bromo-2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine

5-bromo-2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 171112754) has the molecular formula C18H21BBrFN2O2 and a molecular weight of 407.09 g/mol. Its IUPAC name is 5-bromo-2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-bromo-2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 171112754
• Molecular Formula: C18H21BBrFN2O2
• Molecular Weight: 407.09 g/mol
• Exact Mass: 406.09
• IUPAC Name: 5-bromo-2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: CC1(C)OB(C(F)=C2CC(c3cc4cc(Br)cnc4[nH]3)C2)OC1(C)C
• InChI: InChI=1S/C18H21BBrFN2O2/c1-17(2)18(3,4)25-19(24-17)15(21)11-5-10(6-11)14-8-12-7-13(20)9-22-16(12)23-14/h7-10H,5-6H2,1-4H3,(H,22,23)/b15-11-
• InChIKey: WEJLASZNRFGYDI-PTNGSMBKSA-N
• XLogP: 5.06
• TPSA: 47.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.09
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 5-bromo-2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine (CID 171112754) is 5-bromo-2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 5-bromo-2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 5-bromo-2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine is CC1(C)OB(C(F)=C2CC(c3cc4cc(Br)cnc4[nH]3)C2)OC1(C)C.

What is the InChIKey of 5-bromo-2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is WEJLASZNRFGYDI-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H21BBrFN2O2/c1-17(2)18(3,4)25-19(24-17)15(21)11-5-10(6-11)14-8-12-7-13(20)9-22-16(12)23-14/h7-10H,5-6H2,1-4H3,(H,22,23)/b15-11-.

What are the key properties of 5-bromo-2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine?

5-bromo-2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 407.09 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 171112754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).