2-bromo-4-[[5-(2-fluoro-4-methylphenoxy)-4-methyl-3-pyridinyl]methyl]-3-methoxypyridine

C20H18BrFN2O2 — CID 174161709

IUPAC2-bromo-4-[[5-(2-fluoro-4-methylphenoxy)-4-methyl-3-pyridinyl]methyl]-3-methoxypyridine
SMILESCOc1c(Cc2cncc(Oc3ccc(C)cc3F)c2C)ccnc1Br
InChIInChI=1S/C20H18BrFN2O2/c1-12-4-5-17(16(22)8-12)26-18-11-23-10-15(13(18)2)9-14-6-7-24-20(21)19(14)25-3/h4-8,10-11H,9H2,1-3H3
InChIKeyLMRRSODECDALBU-UHFFFAOYSA-N
MW417.28 g/mol
LogP5.39
Rot. Bonds5

About 2-bromo-4-[[5-(2-fluoro-4-methylphenoxy)-4-methyl-3-pyridinyl]methyl]-3-methoxypyridine

2-bromo-4-[[5-(2-fluoro-4-methylphenoxy)-4-methyl-3-pyridinyl]methyl]-3-methoxypyridine (PubChem CID 174161709) has the molecular formula C20H18BrFN2O2 and a molecular weight of 417.28 g/mol. Its IUPAC name is 2-bromo-4-[[5-(2-fluoro-4-methylphenoxy)-4-methyl-3-pyridinyl]methyl]-3-methoxypyridine.

Molecular Properties

Compound Name2-bromo-4-[[5-(2-fluoro-4-methylphenoxy)-4-methyl-3-pyridinyl]methyl]-3-methoxypyridine
PubChem CID174161709
Molecular FormulaC20H18BrFN2O2
Molecular Weight417.28 g/mol
Exact Mass416.05
IUPAC Name2-bromo-4-[[5-(2-fluoro-4-methylphenoxy)-4-methyl-3-pyridinyl]methyl]-3-methoxypyridine
SMILESCOc1c(Cc2cncc(Oc3ccc(C)cc3F)c2C)ccnc1Br
InChIInChI=1S/C20H18BrFN2O2/c1-12-4-5-17(16(22)8-12)26-18-11-23-10-15(13(18)2)9-14-6-7-24-20(21)19(14)25-3/h4-8,10-11H,9H2,1-3H3
InChIKeyLMRRSODECDALBU-UHFFFAOYSA-N
XLogP5.39
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.28
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[5-(2-fluoro-4-methylphenoxy)-4-methyl-3-pyridinyl]methyl]-3-methoxypyridine?
The IUPAC name of 2-bromo-4-[[5-(2-fluoro-4-methylphenoxy)-4-methyl-3-pyridinyl]methyl]-3-methoxypyridine (CID 174161709) is 2-bromo-4-[[5-(2-fluoro-4-methylphenoxy)-4-methyl-3-pyridinyl]methyl]-3-methoxypyridine.
What is the SMILES notation for 2-bromo-4-[[5-(2-fluoro-4-methylphenoxy)-4-methyl-3-pyridinyl]methyl]-3-methoxypyridine?
The canonical SMILES for 2-bromo-4-[[5-(2-fluoro-4-methylphenoxy)-4-methyl-3-pyridinyl]methyl]-3-methoxypyridine is COc1c(Cc2cncc(Oc3ccc(C)cc3F)c2C)ccnc1Br.
What is the InChIKey of 2-bromo-4-[[5-(2-fluoro-4-methylphenoxy)-4-methyl-3-pyridinyl]methyl]-3-methoxypyridine?
The InChIKey is LMRRSODECDALBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O2/c1-12-4-5-17(16(22)8-12)26-18-11-23-10-15(13(18)2)9-14-6-7-24-20(21)19(14)25-3/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 2-bromo-4-[[5-(2-fluoro-4-methylphenoxy)-4-methyl-3-pyridinyl]methyl]-3-methoxypyridine?
2-bromo-4-[[5-(2-fluoro-4-methylphenoxy)-4-methyl-3-pyridinyl]methyl]-3-methoxypyridine has a molecular weight of 417.28 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[5-(2-fluoro-4-methylphenoxy)-4-methyl-3-pyridinyl]methyl]-3-methoxypyridine is sourced from PubChem (CID 174161709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).