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

C19H20BFN2O2 — CID 90312900

IUPAC5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC1(C)OB(c2ccc(-c3cnc4[nH]ccc4c3)c(F)c2)OC1(C)C
InChIInChI=1S/C19H20BFN2O2/c1-18(2)19(3,4)25-20(24-18)14-5-6-15(16(21)10-14)13-9-12-7-8-22-17(12)23-11-13/h5-11H,1-4H3,(H,22,23)
InChIKeyOUTWQYZXUUXHFM-UHFFFAOYSA-N
MW338.19 g/mol
LogP3.67
Rot. Bonds2

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

5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90312900) has the molecular formula C19H20BFN2O2 and a molecular weight of 338.19 g/mol. Its IUPAC name is 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90312900
Molecular FormulaC19H20BFN2O2
Molecular Weight338.19 g/mol
Exact Mass338.16
IUPAC Name5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC1(C)OB(c2ccc(-c3cnc4[nH]ccc4c3)c(F)c2)OC1(C)C
InChIInChI=1S/C19H20BFN2O2/c1-18(2)19(3,4)25-20(24-18)14-5-6-15(16(21)10-14)13-9-12-7-8-22-17(12)23-11-13/h5-11H,1-4H3,(H,22,23)
InChIKeyOUTWQYZXUUXHFM-UHFFFAOYSA-N
XLogP3.67
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine (CID 90312900) is 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine is CC1(C)OB(c2ccc(-c3cnc4[nH]ccc4c3)c(F)c2)OC1(C)C.
What is the InChIKey of 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is OUTWQYZXUUXHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BFN2O2/c1-18(2)19(3,4)25-20(24-18)14-5-6-15(16(21)10-14)13-9-12-7-8-22-17(12)23-11-13/h5-11H,1-4H3,(H,22,23).
What are the key properties of 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 338.19 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90312900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).