4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline

C29H27FN4O3 — CID 122193708

IUPAC4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCOCCF)c4ccccc4n3)cc2)n1
InChIInChI=1S/C29H27FN4O3/c1-34-19-26(21-10-13-31-14-11-21)29(33-34)22-6-8-24(9-7-22)37-20-23-18-28(36-17-16-35-15-12-30)25-4-2-3-5-27(25)32-23/h2-11,13-14,18-19H,12,15-17,20H2,1H3
InChIKeyUWKQLVTVYOHHBY-UHFFFAOYSA-N
MW498.56 g/mol
LogP5.64
Rot. Bonds11

About 4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline

4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (PubChem CID 122193708) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is 4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.

Molecular Properties

Compound Name4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
PubChem CID122193708
Molecular FormulaC29H27FN4O3
Molecular Weight498.56 g/mol
Exact Mass498.21
IUPAC Name4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCOCCF)c4ccccc4n3)cc2)n1
InChIInChI=1S/C29H27FN4O3/c1-34-19-26(21-10-13-31-14-11-21)29(33-34)22-6-8-24(9-7-22)37-20-23-18-28(36-17-16-35-15-12-30)25-4-2-3-5-27(25)32-23/h2-11,13-14,18-19H,12,15-17,20H2,1H3
InChIKeyUWKQLVTVYOHHBY-UHFFFAOYSA-N
XLogP5.64
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy)methyl)quinoline
CID 11610553
2-[4-(1-Ethyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline
CID 11682906
2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline
CID 44141871
Mardepodect hydrochloride
CID 122412737
1-(4-Methyl-piperazin-1-yl)-2-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-quinolin-7-yloxy]-ethanone
CID 10276818
4-Methoxy-2-phenyl-2H-pyrazolo[4,3-c]quinoline
CID 11196622
2-[4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoxaline
CID 11545641
Pyrazole, 16
CID 11567059
LY2109761
CID 11655119
2-[4-(2-Ethyl-4-pyridin-4-yl-2H-pyrazol-3-yl)-phenoxymethyl]-quinoline
CID 11661426

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The IUPAC name of 4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (CID 122193708) is 4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.
What is the SMILES notation for 4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The canonical SMILES for 4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCOCCF)c4ccccc4n3)cc2)n1.
What is the InChIKey of 4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The InChIKey is UWKQLVTVYOHHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-34-19-26(21-10-13-31-14-11-21)29(33-34)22-6-8-24(9-7-22)37-20-23-18-28(36-17-16-35-15-12-30)25-4-2-3-5-27(25)32-23/h2-11,13-14,18-19H,12,15-17,20H2,1H3.
What are the key properties of 4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline has a molecular weight of 498.56 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluoroethoxy)ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 122193708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).