3-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methoxypyridine

C23H20BrFN4O2 — CID 53465402

IUPAC3-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methoxypyridine
SMILESCOc1ccc(Br)c(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)n1
InChIInChI=1S/C23H20BrFN4O2/c1-30-22-7-6-20(24)21(27-22)15-31-18-4-2-17(3-5-18)23-19(14-29(28-23)13-10-25)16-8-11-26-12-9-16/h2-9,11-12,14H,10,13,15H2,1H3
InChIKeyYRPVOUBCSHQTDH-UHFFFAOYSA-N
MW483.34 g/mol
LogP5.33
Rot. Bonds8

About 3-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methoxypyridine

3-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methoxypyridine (PubChem CID 53465402) has the molecular formula C23H20BrFN4O2 and a molecular weight of 483.34 g/mol. Its IUPAC name is 3-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methoxypyridine.

Molecular Properties

Compound Name3-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methoxypyridine
PubChem CID53465402
Molecular FormulaC23H20BrFN4O2
Molecular Weight483.34 g/mol
Exact Mass482.08
IUPAC Name3-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methoxypyridine
SMILESCOc1ccc(Br)c(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)n1
InChIInChI=1S/C23H20BrFN4O2/c1-30-22-7-6-20(24)21(27-22)15-31-18-4-2-17(3-5-18)23-19(14-29(28-23)13-10-25)16-8-11-26-12-9-16/h2-9,11-12,14H,10,13,15H2,1H3
InChIKeyYRPVOUBCSHQTDH-UHFFFAOYSA-N
XLogP5.33
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.34
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methoxypyridine with MolForge

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Related Compounds

2-((4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy)methyl)quinoline
CID 11581936
2-{4-[4-Pyridin-4-YL-1-(2,2,2-trifluoro-ethyl)-1H-pyrazol-3-YL]-phenoxymethyl}-quinoline
CID 11648276
2-[4-(1-Ethyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline
CID 11682906
Mardepodect hydrochloride
CID 122412737
2-[4-methoxyphenyl]-4-(3-pyridin-2-yl-1H-pyrazol-4-yl)pyridine
CID 9901964
2-[4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoxaline
CID 11545641
4-{2-[(4-{4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-pyridin-2-yl}-phenyl)oxy]ethyl}morpholine
CID 11604319
2-[4-(2-Ethyl-4-pyridin-4-yl-2H-pyrazol-3-yl)-phenoxymethyl]-quinoline
CID 11661426
2-[(4-(2-Methyl-4-(pyridin-4-yl)-2H-pyrazol-3-yl)phenoxy)methyl]quinoline
CID 11668304
4-Methoxy-2-[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline
CID 11604203
6-Fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
CID 11669507
2-[[4-[1-(2-(18F)fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinoline
CID 46893367

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methoxypyridine?
The IUPAC name of 3-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methoxypyridine (CID 53465402) is 3-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methoxypyridine.
What is the SMILES notation for 3-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methoxypyridine?
The canonical SMILES for 3-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methoxypyridine is COc1ccc(Br)c(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)n1.
What is the InChIKey of 3-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methoxypyridine?
The InChIKey is YRPVOUBCSHQTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFN4O2/c1-30-22-7-6-20(24)21(27-22)15-31-18-4-2-17(3-5-18)23-19(14-29(28-23)13-10-25)16-8-11-26-12-9-16/h2-9,11-12,14H,10,13,15H2,1H3.
What are the key properties of 3-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methoxypyridine?
3-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methoxypyridine has a molecular weight of 483.34 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methoxypyridine is sourced from PubChem (CID 53465402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).