3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine

C17H18BF2NO4 — CID 156778802

IUPAC3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine
SMILESCCOc1c(OC)cc(F)c(-c2cncc([C@H]3COB(O)C3)c2)c1F
InChIInChI=1S/C17H18BF2NO4/c1-3-24-17-14(23-2)5-13(19)15(16(17)20)11-4-10(7-21-8-11)12-6-18(22)25-9-12/h4-5,7-8,12,22H,3,6,9H2,1-2H3/t12-/m1/s1
InChIKeyOMKOHILICUZYQC-GFCCVEGCSA-N
MW349.14 g/mol
LogP3.03
Rot. Bonds5

About 3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine

3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine (PubChem CID 156778802) has the molecular formula C17H18BF2NO4 and a molecular weight of 349.14 g/mol. Its IUPAC name is 3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine.

Molecular Properties

Compound Name3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine
PubChem CID156778802
Molecular FormulaC17H18BF2NO4
Molecular Weight349.14 g/mol
Exact Mass349.13
IUPAC Name3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine
SMILESCCOc1c(OC)cc(F)c(-c2cncc([C@H]3COB(O)C3)c2)c1F
InChIInChI=1S/C17H18BF2NO4/c1-3-24-17-14(23-2)5-13(19)15(16(17)20)11-4-10(7-21-8-11)12-6-18(22)25-9-12/h4-5,7-8,12,22H,3,6,9H2,1-2H3/t12-/m1/s1
InChIKeyOMKOHILICUZYQC-GFCCVEGCSA-N
XLogP3.03
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine?
The IUPAC name of 3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine (CID 156778802) is 3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine.
What is the SMILES notation for 3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine?
The canonical SMILES for 3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine is CCOc1c(OC)cc(F)c(-c2cncc([C@H]3COB(O)C3)c2)c1F.
What is the InChIKey of 3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine?
The InChIKey is OMKOHILICUZYQC-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18BF2NO4/c1-3-24-17-14(23-2)5-13(19)15(16(17)20)11-4-10(7-21-8-11)12-6-18(22)25-9-12/h4-5,7-8,12,22H,3,6,9H2,1-2H3/t12-/m1/s1.
What are the key properties of 3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine?
3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine has a molecular weight of 349.14 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine is sourced from PubChem (CID 156778802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).