3-fluoro-2-[5-(2-hydroxyoxaborolan-4-yl)-3-pyridinyl]-5-methoxy-6-propoxypyridine

C17H20BFN2O4 — CID 147205173

IUPAC3-fluoro-2-[5-(2-hydroxyoxaborolan-4-yl)-3-pyridinyl]-5-methoxy-6-propoxypyridine
SMILESCCCOc1nc(-c2cncc(C3COB(O)C3)c2)c(F)cc1OC
InChIInChI=1S/C17H20BFN2O4/c1-3-4-24-17-15(23-2)6-14(19)16(21-17)12-5-11(8-20-9-12)13-7-18(22)25-10-13/h5-6,8-9,13,22H,3-4,7,10H2,1-2H3
InChIKeyCECUZGKZZDAYHR-UHFFFAOYSA-N
MW346.17 g/mol
LogP2.67
Rot. Bonds6

About 3-fluoro-2-[5-(2-hydroxyoxaborolan-4-yl)-3-pyridinyl]-5-methoxy-6-propoxypyridine

3-fluoro-2-[5-(2-hydroxyoxaborolan-4-yl)-3-pyridinyl]-5-methoxy-6-propoxypyridine (PubChem CID 147205173) has the molecular formula C17H20BFN2O4 and a molecular weight of 346.17 g/mol. Its IUPAC name is 3-fluoro-2-[5-(2-hydroxyoxaborolan-4-yl)-3-pyridinyl]-5-methoxy-6-propoxypyridine.

Molecular Properties

Compound Name3-fluoro-2-[5-(2-hydroxyoxaborolan-4-yl)-3-pyridinyl]-5-methoxy-6-propoxypyridine
PubChem CID147205173
Molecular FormulaC17H20BFN2O4
Molecular Weight346.17 g/mol
Exact Mass346.15
IUPAC Name3-fluoro-2-[5-(2-hydroxyoxaborolan-4-yl)-3-pyridinyl]-5-methoxy-6-propoxypyridine
SMILESCCCOc1nc(-c2cncc(C3COB(O)C3)c2)c(F)cc1OC
InChIInChI=1S/C17H20BFN2O4/c1-3-4-24-17-15(23-2)6-14(19)16(21-17)12-5-11(8-20-9-12)13-7-18(22)25-10-13/h5-6,8-9,13,22H,3-4,7,10H2,1-2H3
InChIKeyCECUZGKZZDAYHR-UHFFFAOYSA-N
XLogP2.67
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-fluoro-2-[5-(2-hydroxyoxaborolan-4-yl)-3-pyridinyl]-5-methoxy-6-propoxypyridine?
The IUPAC name of 3-fluoro-2-[5-(2-hydroxyoxaborolan-4-yl)-3-pyridinyl]-5-methoxy-6-propoxypyridine (CID 147205173) is 3-fluoro-2-[5-(2-hydroxyoxaborolan-4-yl)-3-pyridinyl]-5-methoxy-6-propoxypyridine.
What is the SMILES notation for 3-fluoro-2-[5-(2-hydroxyoxaborolan-4-yl)-3-pyridinyl]-5-methoxy-6-propoxypyridine?
The canonical SMILES for 3-fluoro-2-[5-(2-hydroxyoxaborolan-4-yl)-3-pyridinyl]-5-methoxy-6-propoxypyridine is CCCOc1nc(-c2cncc(C3COB(O)C3)c2)c(F)cc1OC.
What is the InChIKey of 3-fluoro-2-[5-(2-hydroxyoxaborolan-4-yl)-3-pyridinyl]-5-methoxy-6-propoxypyridine?
The InChIKey is CECUZGKZZDAYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BFN2O4/c1-3-4-24-17-15(23-2)6-14(19)16(21-17)12-5-11(8-20-9-12)13-7-18(22)25-10-13/h5-6,8-9,13,22H,3-4,7,10H2,1-2H3.
What are the key properties of 3-fluoro-2-[5-(2-hydroxyoxaborolan-4-yl)-3-pyridinyl]-5-methoxy-6-propoxypyridine?
3-fluoro-2-[5-(2-hydroxyoxaborolan-4-yl)-3-pyridinyl]-5-methoxy-6-propoxypyridine has a molecular weight of 346.17 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[5-(2-hydroxyoxaborolan-4-yl)-3-pyridinyl]-5-methoxy-6-propoxypyridine is sourced from PubChem (CID 147205173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).