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

C29H25F4N5O4S — CID 45486560

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

N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 45486560) has the molecular formula C29H25F4N5O4S and a molecular weight of 615.61 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 45486560
• Molecular Formula: C29H25F4N5O4S
• Molecular Weight: 615.61 g/mol
• Exact Mass: 615.16
• IUPAC Name: N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
• SMILES: CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1
• InChI: InChI=1S/C29H25F4N5O4S/c1-3-43(41,42)14-13-37(25(39)16-20-8-11-23(24(30)15-20)29(31,32)33)18(2)27-36-26-22(5-4-12-35-26)28(40)38(27)21-9-6-19(17-34)7-10-21/h4-12,15,18H,3,13-14,16H2,1-2H3/t18-/m1/s1
• InChIKey: VZIFJSRKHUPYAU-GOSISDBHSA-N
• XLogP: 4.38
• TPSA: 126.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.61
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 45486560) is N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1.

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

The InChIKey is VZIFJSRKHUPYAU-GOSISDBHSA-N. The full InChI is InChI=1S/C29H25F4N5O4S/c1-3-43(41,42)14-13-37(25(39)16-20-8-11-23(24(30)15-20)29(31,32)33)18(2)27-36-26-22(5-4-12-35-26)28(40)38(27)21-9-6-19(17-34)7-10-21/h4-12,15,18H,3,13-14,16H2,1-2H3/t18-/m1/s1.

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

N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 615.61 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 45486560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).