2-[3-[[2,6-difluoro-4-(5-methylsulfinyl-2-pyridinyl)phenoxy]methyl]-4-methylpyrrolidin-1-yl]-5-ethylpyrimidine

C24H26F2N4O2S — CID 123305444

IUPAC2-[3-[[2,6-difluoro-4-(5-methylsulfinyl-2-pyridinyl)phenoxy]methyl]-4-methylpyrrolidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CC(C)C(COc3c(F)cc(-c4ccc(S(C)=O)cn4)cc3F)C2)nc1
InChIInChI=1S/C24H26F2N4O2S/c1-4-16-9-28-24(29-10-16)30-12-15(2)18(13-30)14-32-23-20(25)7-17(8-21(23)26)22-6-5-19(11-27-22)33(3)31/h5-11,15,18H,4,12-14H2,1-3H3
InChIKeyXEKZWAZEYSPMEJ-UHFFFAOYSA-N
MW472.56 g/mol
LogP4.27
Rot. Bonds7

About 2-[3-[[2,6-difluoro-4-(5-methylsulfinyl-2-pyridinyl)phenoxy]methyl]-4-methylpyrrolidin-1-yl]-5-ethylpyrimidine

2-[3-[[2,6-difluoro-4-(5-methylsulfinyl-2-pyridinyl)phenoxy]methyl]-4-methylpyrrolidin-1-yl]-5-ethylpyrimidine (PubChem CID 123305444) has the molecular formula C24H26F2N4O2S and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-[3-[[2,6-difluoro-4-(5-methylsulfinyl-2-pyridinyl)phenoxy]methyl]-4-methylpyrrolidin-1-yl]-5-ethylpyrimidine.

Molecular Properties

Compound Name2-[3-[[2,6-difluoro-4-(5-methylsulfinyl-2-pyridinyl)phenoxy]methyl]-4-methylpyrrolidin-1-yl]-5-ethylpyrimidine
PubChem CID123305444
Molecular FormulaC24H26F2N4O2S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Name2-[3-[[2,6-difluoro-4-(5-methylsulfinyl-2-pyridinyl)phenoxy]methyl]-4-methylpyrrolidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CC(C)C(COc3c(F)cc(-c4ccc(S(C)=O)cn4)cc3F)C2)nc1
InChIInChI=1S/C24H26F2N4O2S/c1-4-16-9-28-24(29-10-16)30-12-15(2)18(13-30)14-32-23-20(25)7-17(8-21(23)26)22-6-5-19(11-27-22)33(3)31/h5-11,15,18H,4,12-14H2,1-3H3
InChIKeyXEKZWAZEYSPMEJ-UHFFFAOYSA-N
XLogP4.27
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-Difluoromethyl-5-(2-fluoro-4-methoxy-phenyl)-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 10111401
2-[3-Difluoromethyl-5-(3-fluoro-4-methoxy-phenyl)-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 10135415
2-[5-(3-Fluoro-4-methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 10158760
2-[5-(2-Fluoro-4-methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 10158761
5-Methanesulfonyl-2-[5-(4-methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-pyridine
CID 18624120
6-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyrimidin-4-amine
CID 74767656
2-[3-Difluoromethyl-5-(4-methoxy-phenyl)-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 44386986
2-[5-(4-Ethoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 44387062
2,5-Difluoro-4-{[(1S*,2R*)-2-(2-methylpyridin-3-yl)cyclohexyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide
CID 89963515
US11149031, Example 76
CID 134520799
4-(4-Methoxyphenyl)-5-(methylsulfonyl)-2-phenylpyrimidine
CID 1488336
4-(4-Methoxyphenyl)-5-(methylsulfonyl)-2-(2-pyridinyl)pyrimidine
CID 1488337

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2,6-difluoro-4-(5-methylsulfinyl-2-pyridinyl)phenoxy]methyl]-4-methylpyrrolidin-1-yl]-5-ethylpyrimidine?
The IUPAC name of 2-[3-[[2,6-difluoro-4-(5-methylsulfinyl-2-pyridinyl)phenoxy]methyl]-4-methylpyrrolidin-1-yl]-5-ethylpyrimidine (CID 123305444) is 2-[3-[[2,6-difluoro-4-(5-methylsulfinyl-2-pyridinyl)phenoxy]methyl]-4-methylpyrrolidin-1-yl]-5-ethylpyrimidine.
What is the SMILES notation for 2-[3-[[2,6-difluoro-4-(5-methylsulfinyl-2-pyridinyl)phenoxy]methyl]-4-methylpyrrolidin-1-yl]-5-ethylpyrimidine?
The canonical SMILES for 2-[3-[[2,6-difluoro-4-(5-methylsulfinyl-2-pyridinyl)phenoxy]methyl]-4-methylpyrrolidin-1-yl]-5-ethylpyrimidine is CCc1cnc(N2CC(C)C(COc3c(F)cc(-c4ccc(S(C)=O)cn4)cc3F)C2)nc1.
What is the InChIKey of 2-[3-[[2,6-difluoro-4-(5-methylsulfinyl-2-pyridinyl)phenoxy]methyl]-4-methylpyrrolidin-1-yl]-5-ethylpyrimidine?
The InChIKey is XEKZWAZEYSPMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O2S/c1-4-16-9-28-24(29-10-16)30-12-15(2)18(13-30)14-32-23-20(25)7-17(8-21(23)26)22-6-5-19(11-27-22)33(3)31/h5-11,15,18H,4,12-14H2,1-3H3.
What are the key properties of 2-[3-[[2,6-difluoro-4-(5-methylsulfinyl-2-pyridinyl)phenoxy]methyl]-4-methylpyrrolidin-1-yl]-5-ethylpyrimidine?
2-[3-[[2,6-difluoro-4-(5-methylsulfinyl-2-pyridinyl)phenoxy]methyl]-4-methylpyrrolidin-1-yl]-5-ethylpyrimidine has a molecular weight of 472.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2,6-difluoro-4-(5-methylsulfinyl-2-pyridinyl)phenoxy]methyl]-4-methylpyrrolidin-1-yl]-5-ethylpyrimidine is sourced from PubChem (CID 123305444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).