4-[4-(2-fluoro-4-methylsulfonylphenoxy)piperidin-1-yl]-6-(1H-pyrazol-4-yl)quinoline

C24H23FN4O3S — CID 22031812

IUPAC4-[4-(2-fluoro-4-methylsulfonylphenoxy)piperidin-1-yl]-6-(1H-pyrazol-4-yl)quinoline
SMILESCS(=O)(=O)c1ccc(OC2CCN(c3ccnc4ccc(-c5cn[nH]c5)cc34)CC2)c(F)c1
InChIInChI=1S/C24H23FN4O3S/c1-33(30,31)19-3-5-24(21(25)13-19)32-18-7-10-29(11-8-18)23-6-9-26-22-4-2-16(12-20(22)23)17-14-27-28-15-17/h2-6,9,12-15,18H,7-8,10-11H2,1H3,(H,27,28)
InChIKeyMLVKPRQEYAPJOB-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.22
Rot. Bonds5

About 4-[4-(2-fluoro-4-methylsulfonylphenoxy)piperidin-1-yl]-6-(1H-pyrazol-4-yl)quinoline

4-[4-(2-fluoro-4-methylsulfonylphenoxy)piperidin-1-yl]-6-(1H-pyrazol-4-yl)quinoline (PubChem CID 22031812) has the molecular formula C24H23FN4O3S and a molecular weight of 466.54 g/mol. Its IUPAC name is 4-[4-(2-fluoro-4-methylsulfonylphenoxy)piperidin-1-yl]-6-(1H-pyrazol-4-yl)quinoline.

Molecular Properties

Compound Name4-[4-(2-fluoro-4-methylsulfonylphenoxy)piperidin-1-yl]-6-(1H-pyrazol-4-yl)quinoline
PubChem CID22031812
Molecular FormulaC24H23FN4O3S
Molecular Weight466.54 g/mol
Exact Mass466.15
IUPAC Name4-[4-(2-fluoro-4-methylsulfonylphenoxy)piperidin-1-yl]-6-(1H-pyrazol-4-yl)quinoline
SMILESCS(=O)(=O)c1ccc(OC2CCN(c3ccnc4ccc(-c5cn[nH]c5)cc34)CC2)c(F)c1
InChIInChI=1S/C24H23FN4O3S/c1-33(30,31)19-3-5-24(21(25)13-19)32-18-7-10-29(11-8-18)23-6-9-26-22-4-2-16(12-20(22)23)17-14-27-28-15-17/h2-6,9,12-15,18H,7-8,10-11H2,1H3,(H,27,28)
InChIKeyMLVKPRQEYAPJOB-UHFFFAOYSA-N
XLogP4.22
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride
CID 22031048
4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
CID 22031049
4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride
CID 22031120
4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
CID 22031121
6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride
CID 22031410
6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline
CID 22031411
6-(1-trityl-1H-pyrazol-4-yl)-4-[4-(4-trifluoromethylsulfonylphenoxy)piperidin-1-yl] quinoline
CID 22031520
6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride
CID 22031547
6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline
CID 22031548
4-[4-(2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride
CID 22031925
4-[4-(2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
CID 22031926
4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
CID 22032095

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluoro-4-methylsulfonylphenoxy)piperidin-1-yl]-6-(1H-pyrazol-4-yl)quinoline?
The IUPAC name of 4-[4-(2-fluoro-4-methylsulfonylphenoxy)piperidin-1-yl]-6-(1H-pyrazol-4-yl)quinoline (CID 22031812) is 4-[4-(2-fluoro-4-methylsulfonylphenoxy)piperidin-1-yl]-6-(1H-pyrazol-4-yl)quinoline.
What is the SMILES notation for 4-[4-(2-fluoro-4-methylsulfonylphenoxy)piperidin-1-yl]-6-(1H-pyrazol-4-yl)quinoline?
The canonical SMILES for 4-[4-(2-fluoro-4-methylsulfonylphenoxy)piperidin-1-yl]-6-(1H-pyrazol-4-yl)quinoline is CS(=O)(=O)c1ccc(OC2CCN(c3ccnc4ccc(-c5cn[nH]c5)cc34)CC2)c(F)c1.
What is the InChIKey of 4-[4-(2-fluoro-4-methylsulfonylphenoxy)piperidin-1-yl]-6-(1H-pyrazol-4-yl)quinoline?
The InChIKey is MLVKPRQEYAPJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3S/c1-33(30,31)19-3-5-24(21(25)13-19)32-18-7-10-29(11-8-18)23-6-9-26-22-4-2-16(12-20(22)23)17-14-27-28-15-17/h2-6,9,12-15,18H,7-8,10-11H2,1H3,(H,27,28).
What are the key properties of 4-[4-(2-fluoro-4-methylsulfonylphenoxy)piperidin-1-yl]-6-(1H-pyrazol-4-yl)quinoline?
4-[4-(2-fluoro-4-methylsulfonylphenoxy)piperidin-1-yl]-6-(1H-pyrazol-4-yl)quinoline has a molecular weight of 466.54 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluoro-4-methylsulfonylphenoxy)piperidin-1-yl]-6-(1H-pyrazol-4-yl)quinoline is sourced from PubChem (CID 22031812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).