2-(4-fluoro-3-methyl-2H-pyrrol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C16H20BFN2O2 — CID 71128164

IUPAC2-(4-fluoro-3-methyl-2H-pyrrol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1=C(F)C(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)=NC1
InChIInChI=1S/C16H20BFN2O2/c1-10-8-20-14(13(10)18)12-7-6-11(9-19-12)17-21-15(2,3)16(4,5)22-17/h6-7,9H,8H2,1-5H3
InChIKeyGNDDBMKMQARHEV-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.43
Rot. Bonds2

About 2-(4-fluoro-3-methyl-2H-pyrrol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-(4-fluoro-3-methyl-2H-pyrrol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 71128164) has the molecular formula C16H20BFN2O2 and a molecular weight of 302.16 g/mol. Its IUPAC name is 2-(4-fluoro-3-methyl-2H-pyrrol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-(4-fluoro-3-methyl-2H-pyrrol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID71128164
Molecular FormulaC16H20BFN2O2
Molecular Weight302.16 g/mol
Exact Mass302.16
IUPAC Name2-(4-fluoro-3-methyl-2H-pyrrol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1=C(F)C(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)=NC1
InChIInChI=1S/C16H20BFN2O2/c1-10-8-20-14(13(10)18)12-7-6-11(9-19-12)17-21-15(2,3)16(4,5)22-17/h6-7,9H,8H2,1-5H3
InChIKeyGNDDBMKMQARHEV-UHFFFAOYSA-N
XLogP2.43
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.43
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-(4-fluoro-3-methyl-2H-pyrrol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-(4-fluoro-3-methyl-2H-pyrrol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 71128164) is 2-(4-fluoro-3-methyl-2H-pyrrol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-(4-fluoro-3-methyl-2H-pyrrol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-(4-fluoro-3-methyl-2H-pyrrol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1=C(F)C(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)=NC1.
What is the InChIKey of 2-(4-fluoro-3-methyl-2H-pyrrol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is GNDDBMKMQARHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BFN2O2/c1-10-8-20-14(13(10)18)12-7-6-11(9-19-12)17-21-15(2,3)16(4,5)22-17/h6-7,9H,8H2,1-5H3.
What are the key properties of 2-(4-fluoro-3-methyl-2H-pyrrol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-(4-fluoro-3-methyl-2H-pyrrol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 302.16 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methyl-2H-pyrrol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 71128164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).