5-ethyl-2-[4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidin-1-yl]pyrimidine

C24H27FN4O3S — CID 44612243

IUPAC5-ethyl-2-[4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC(c3cccc(COc4ccc(S(C)(=O)=O)cc4F)n3)CC2)nc1
InChIInChI=1S/C24H27FN4O3S/c1-3-17-14-26-24(27-15-17)29-11-9-18(10-12-29)22-6-4-5-19(28-22)16-32-23-8-7-20(13-21(23)25)33(2,30)31/h4-8,13-15,18H,3,9-12,16H2,1-2H3
InChIKeyFECSZBIXMKIFGE-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.94
Rot. Bonds7

About 5-ethyl-2-[4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidin-1-yl]pyrimidine

5-ethyl-2-[4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidin-1-yl]pyrimidine (PubChem CID 44612243) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is 5-ethyl-2-[4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-ethyl-2-[4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidin-1-yl]pyrimidine
PubChem CID44612243
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC Name5-ethyl-2-[4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC(c3cccc(COc4ccc(S(C)(=O)=O)cc4F)n3)CC2)nc1
InChIInChI=1S/C24H27FN4O3S/c1-3-17-14-26-24(27-15-17)29-11-9-18(10-12-29)22-6-4-5-19(28-22)16-32-23-8-7-20(13-21(23)25)33(2,30)31/h4-8,13-15,18H,3,9-12,16H2,1-2H3
InChIKeyFECSZBIXMKIFGE-UHFFFAOYSA-N
XLogP3.94
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-ethyl-2-[4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidin-1-yl]pyrimidine (CID 44612243) is 5-ethyl-2-[4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-ethyl-2-[4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-ethyl-2-[4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidin-1-yl]pyrimidine is CCc1cnc(N2CCC(c3cccc(COc4ccc(S(C)(=O)=O)cc4F)n3)CC2)nc1.
What is the InChIKey of 5-ethyl-2-[4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidin-1-yl]pyrimidine?
The InChIKey is FECSZBIXMKIFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-3-17-14-26-24(27-15-17)29-11-9-18(10-12-29)22-6-4-5-19(28-22)16-32-23-8-7-20(13-21(23)25)33(2,30)31/h4-8,13-15,18H,3,9-12,16H2,1-2H3.
What are the key properties of 5-ethyl-2-[4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidin-1-yl]pyrimidine?
5-ethyl-2-[4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidin-1-yl]pyrimidine has a molecular weight of 470.57 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 44612243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).