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

C19H24BFN2O2 — CID 171112749

IUPAC2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1-methylpyrrolo[2,3-b]pyridine
SMILESCn1c(C2CC(=C(F)B3OC(C)(C)C(C)(C)O3)C2)cc2cccnc21
InChIInChI=1S/C19H24BFN2O2/c1-18(2)19(3,4)25-20(24-18)16(21)14-9-13(10-14)15-11-12-7-6-8-22-17(12)23(15)5/h6-8,11,13H,9-10H2,1-5H3/b16-14-
InChIKeyNNJKQZSCIFPBNJ-PEZBUJJGSA-N
MW342.22 g/mol
LogP4.31
Rot. Bonds2

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

2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1-methylpyrrolo[2,3-b]pyridine (PubChem CID 171112749) has the molecular formula C19H24BFN2O2 and a molecular weight of 342.22 g/mol. Its IUPAC name is 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1-methylpyrrolo[2,3-b]pyridine
PubChem CID171112749
Molecular FormulaC19H24BFN2O2
Molecular Weight342.22 g/mol
Exact Mass342.19
IUPAC Name2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1-methylpyrrolo[2,3-b]pyridine
SMILESCn1c(C2CC(=C(F)B3OC(C)(C)C(C)(C)O3)C2)cc2cccnc21
InChIInChI=1S/C19H24BFN2O2/c1-18(2)19(3,4)25-20(24-18)16(21)14-9-13(10-14)15-11-12-7-6-8-22-17(12)23(15)5/h6-8,11,13H,9-10H2,1-5H3/b16-14-
InChIKeyNNJKQZSCIFPBNJ-PEZBUJJGSA-N
XLogP4.31
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1-methylpyrrolo[2,3-b]pyridine (CID 171112749) is 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1-methylpyrrolo[2,3-b]pyridine is Cn1c(C2CC(=C(F)B3OC(C)(C)C(C)(C)O3)C2)cc2cccnc21.
What is the InChIKey of 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1-methylpyrrolo[2,3-b]pyridine?
The InChIKey is NNJKQZSCIFPBNJ-PEZBUJJGSA-N. The full InChI is InChI=1S/C19H24BFN2O2/c1-18(2)19(3,4)25-20(24-18)16(21)14-9-13(10-14)15-11-12-7-6-8-22-17(12)23(15)5/h6-8,11,13H,9-10H2,1-5H3/b16-14-.
What are the key properties of 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1-methylpyrrolo[2,3-b]pyridine?
2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1-methylpyrrolo[2,3-b]pyridine has a molecular weight of 342.22 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 171112749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).