2-(3-fluorophenyl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine

C22H22BFN2O2 — CID 90182489

IUPAC2-(3-fluorophenyl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4cccc(F)c4)nc3)nc2)OC1(C)C
InChIInChI=1S/C22H22BFN2O2/c1-21(2)22(3,4)28-23(27-21)17-9-11-20(26-14-17)16-8-10-19(25-13-16)15-6-5-7-18(24)12-15/h5-14H,1-4H3
InChIKeyCSQKCDZIXBVKOJ-UHFFFAOYSA-N
MW376.24 g/mol
LogP4.25
Rot. Bonds3

About 2-(3-fluorophenyl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine

2-(3-fluorophenyl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine (PubChem CID 90182489) has the molecular formula C22H22BFN2O2 and a molecular weight of 376.24 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine.

Molecular Properties

Compound Name2-(3-fluorophenyl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
PubChem CID90182489
Molecular FormulaC22H22BFN2O2
Molecular Weight376.24 g/mol
Exact Mass376.18
IUPAC Name2-(3-fluorophenyl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4cccc(F)c4)nc3)nc2)OC1(C)C
InChIInChI=1S/C22H22BFN2O2/c1-21(2)22(3,4)28-23(27-21)17-9-11-20(26-14-17)16-8-10-19(25-13-16)15-6-5-7-18(24)12-15/h5-14H,1-4H3
InChIKeyCSQKCDZIXBVKOJ-UHFFFAOYSA-N
XLogP4.25
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 54.25
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-fluorophenyl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine?
The IUPAC name of 2-(3-fluorophenyl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine (CID 90182489) is 2-(3-fluorophenyl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine.
What is the SMILES notation for 2-(3-fluorophenyl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine?
The canonical SMILES for 2-(3-fluorophenyl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine is CC1(C)OB(c2ccc(-c3ccc(-c4cccc(F)c4)nc3)nc2)OC1(C)C.
What is the InChIKey of 2-(3-fluorophenyl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine?
The InChIKey is CSQKCDZIXBVKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BFN2O2/c1-21(2)22(3,4)28-23(27-21)17-9-11-20(26-14-17)16-8-10-19(25-13-16)15-6-5-7-18(24)12-15/h5-14H,1-4H3.
What are the key properties of 2-(3-fluorophenyl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine?
2-(3-fluorophenyl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine has a molecular weight of 376.24 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine is sourced from PubChem (CID 90182489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).