5-chloro-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1-(4-ethylsulfonylphenyl)pyridin-2-one

C24H25ClF2N4O4S — CID 58467952

About 5-chloro-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1-(4-ethylsulfonylphenyl)pyridin-2-one

5-chloro-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1-(4-ethylsulfonylphenyl)pyridin-2-one (PubChem CID 58467952) has the molecular formula C24H25ClF2N4O4S and a molecular weight of 539.00 g/mol. Its IUPAC name is 5-chloro-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1-(4-ethylsulfonylphenyl)pyridin-2-one.

Molecular Properties

• Compound Name: 5-chloro-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1-(4-ethylsulfonylphenyl)pyridin-2-one
• PubChem CID: 58467952
• Molecular Formula: C24H25ClF2N4O4S
• Molecular Weight: 539.00 g/mol
• Exact Mass: 538.13
• IUPAC Name: 5-chloro-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1-(4-ethylsulfonylphenyl)pyridin-2-one
• SMILES: CCS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(C(C)(F)F)cn4)CC3)cc2=O)cc1
• InChI: InChI=1S/C24H25ClF2N4O4S/c1-3-36(33,34)19-6-4-17(5-7-19)31-15-20(25)21(12-22(31)32)35-18-8-10-30(11-9-18)23-28-13-16(14-29-23)24(2,26)27/h4-7,12-15,18H,3,8-11H2,1-2H3
• InChIKey: AVCOSXWQQNOHGV-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 94.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.00
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1-(4-ethylsulfonylphenyl)pyridin-2-one?

The IUPAC name of 5-chloro-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1-(4-ethylsulfonylphenyl)pyridin-2-one (CID 58467952) is 5-chloro-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1-(4-ethylsulfonylphenyl)pyridin-2-one.

What is the SMILES notation for 5-chloro-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1-(4-ethylsulfonylphenyl)pyridin-2-one?

The canonical SMILES for 5-chloro-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1-(4-ethylsulfonylphenyl)pyridin-2-one is CCS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(C(C)(F)F)cn4)CC3)cc2=O)cc1.

What is the InChIKey of 5-chloro-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1-(4-ethylsulfonylphenyl)pyridin-2-one?

The InChIKey is AVCOSXWQQNOHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N4O4S/c1-3-36(33,34)19-6-4-17(5-7-19)31-15-20(25)21(12-22(31)32)35-18-8-10-30(11-9-18)23-28-13-16(14-29-23)24(2,26)27/h4-7,12-15,18H,3,8-11H2,1-2H3.

What are the key properties of 5-chloro-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1-(4-ethylsulfonylphenyl)pyridin-2-one?

5-chloro-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1-(4-ethylsulfonylphenyl)pyridin-2-one has a molecular weight of 539.00 g/mol, XLogP of 4.23, 7 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-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1-(4-ethylsulfonylphenyl)pyridin-2-one is sourced from PubChem (CID 58467952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).