5-chloro-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-ethylsulfonyl-3-fluorophenyl)pyridin-2-one

C22H21Cl2FN4O4S — CID 58467948

IUPAC5-chloro-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-ethylsulfonyl-3-fluorophenyl)pyridin-2-one
SMILESCCS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)cc1F
InChIInChI=1S/C22H21Cl2FN4O4S/c1-2-34(31,32)20-4-3-15(9-18(20)25)29-13-17(24)19(10-21(29)30)33-16-5-7-28(8-6-16)22-26-11-14(23)12-27-22/h3-4,9-13,16H,2,5-8H2,1H3
InChIKeyJTHLWUCHXKWKFT-UHFFFAOYSA-N
MW527.41 g/mol
LogP3.91
Rot. Bonds6

About 5-chloro-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-ethylsulfonyl-3-fluorophenyl)pyridin-2-one

5-chloro-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-ethylsulfonyl-3-fluorophenyl)pyridin-2-one (PubChem CID 58467948) has the molecular formula C22H21Cl2FN4O4S and a molecular weight of 527.41 g/mol. Its IUPAC name is 5-chloro-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-ethylsulfonyl-3-fluorophenyl)pyridin-2-one.

Molecular Properties

Compound Name5-chloro-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-ethylsulfonyl-3-fluorophenyl)pyridin-2-one
PubChem CID58467948
Molecular FormulaC22H21Cl2FN4O4S
Molecular Weight527.41 g/mol
Exact Mass526.06
IUPAC Name5-chloro-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-ethylsulfonyl-3-fluorophenyl)pyridin-2-one
SMILESCCS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)cc1F
InChIInChI=1S/C22H21Cl2FN4O4S/c1-2-34(31,32)20-4-3-15(9-18(20)25)29-13-17(24)19(10-21(29)30)33-16-5-7-28(8-6-16)22-26-11-14(23)12-27-22/h3-4,9-13,16H,2,5-8H2,1H3
InChIKeyJTHLWUCHXKWKFT-UHFFFAOYSA-N
XLogP3.91
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1-(4-ethylsulfonylphenyl)pyridin-2-one
CID 58467952
5-chloro-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(2-fluoro-4-methylsulfonylphenyl)pyridin-2-one
CID 53477157
1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde
CID 163918464
1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
CID 44621178
4-[5-chloro-4-[[3-(5-cyclopropylpyrimidin-2-yl)-1,3-thiazinan-6-yl]oxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile
CID 143928251
4-[5-chloro-4-[[(5R)-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile
CID 66837680
1-(3-methyl-4-methylsulfonylphenyl)-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridin-2-one
CID 57468407
2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-5-ethylpyrimidine
CID 138988924
2-[4-[2-chloro-4-[(1-methylsulfonylazetidin-3-yl)methyl]phenoxy]piperidin-1-yl]-5-ethylpyrimidine
CID 142716950
4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridin-2-one
CID 25204037
1-(3-fluoro-4-isocyanophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile
CID 58483085
1-(4-methylsulfanylphenyl)-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridin-2-one
CID 57468392

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-ethylsulfonyl-3-fluorophenyl)pyridin-2-one?
The IUPAC name of 5-chloro-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-ethylsulfonyl-3-fluorophenyl)pyridin-2-one (CID 58467948) is 5-chloro-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-ethylsulfonyl-3-fluorophenyl)pyridin-2-one.
What is the SMILES notation for 5-chloro-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-ethylsulfonyl-3-fluorophenyl)pyridin-2-one?
The canonical SMILES for 5-chloro-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-ethylsulfonyl-3-fluorophenyl)pyridin-2-one is CCS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)cc1F.
What is the InChIKey of 5-chloro-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-ethylsulfonyl-3-fluorophenyl)pyridin-2-one?
The InChIKey is JTHLWUCHXKWKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN4O4S/c1-2-34(31,32)20-4-3-15(9-18(20)25)29-13-17(24)19(10-21(29)30)33-16-5-7-28(8-6-16)22-26-11-14(23)12-27-22/h3-4,9-13,16H,2,5-8H2,1H3.
What are the key properties of 5-chloro-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-ethylsulfonyl-3-fluorophenyl)pyridin-2-one?
5-chloro-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-ethylsulfonyl-3-fluorophenyl)pyridin-2-one has a molecular weight of 527.41 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-ethylsulfonyl-3-fluorophenyl)pyridin-2-one is sourced from PubChem (CID 58467948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).