N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

C30H26F4N4O4S — CID 25032779

About N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 25032779) has the molecular formula C30H26F4N4O4S and a molecular weight of 614.62 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 25032779
• Molecular Formula: C30H26F4N4O4S
• Molecular Weight: 614.62 g/mol
• Exact Mass: 614.16
• IUPAC Name: N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
• SMILES: CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ccccn2c(=O)c1-c1ccc(C#N)cc1
• InChI: InChI=1S/C30H26F4N4O4S/c1-3-43(41,42)15-14-37(26(39)17-21-9-12-24(31)23(16-21)30(32,33)34)19(2)28-27(22-10-7-20(18-35)8-11-22)29(40)38-13-5-4-6-25(38)36-28/h4-13,16,19H,3,14-15,17H2,1-2H3/t19-/m1/s1
• InChIKey: YDMJADKMSUKLRK-LJQANCHMSA-N
• XLogP: 4.96
• TPSA: 112.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.62
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 25032779) is N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ccccn2c(=O)c1-c1ccc(C#N)cc1.

What is the InChIKey of N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is YDMJADKMSUKLRK-LJQANCHMSA-N. The full InChI is InChI=1S/C30H26F4N4O4S/c1-3-43(41,42)15-14-37(26(39)17-21-9-12-24(31)23(16-21)30(32,33)34)19(2)28-27(22-10-7-20(18-35)8-11-22)29(40)38-13-5-4-6-25(38)36-28/h4-13,16,19H,3,14-15,17H2,1-2H3/t19-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 614.62 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 25032779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).