N-[1-[3-(4-cyanophenyl)-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

C30H24F7N5O4S — CID 45486559

About N-[1-[3-(4-cyanophenyl)-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

N-[1-[3-(4-cyanophenyl)-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 45486559) has the molecular formula C30H24F7N5O4S and a molecular weight of 683.61 g/mol. Its IUPAC name is N-[1-[3-(4-cyanophenyl)-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-(4-cyanophenyl)-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 45486559
• Molecular Formula: C30H24F7N5O4S
• Molecular Weight: 683.61 g/mol
• Exact Mass: 683.14
• IUPAC Name: N-[1-[3-(4-cyanophenyl)-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]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(C)c1nc2nc(C(F)(F)F)ccc2c(=O)n1-c1ccc(C#N)cc1
• InChI: InChI=1S/C30H24F7N5O4S/c1-3-47(45,46)13-12-41(25(43)15-19-6-10-23(31)22(14-19)29(32,33)34)17(2)27-40-26-21(9-11-24(39-26)30(35,36)37)28(44)42(27)20-7-4-18(16-38)5-8-20/h4-11,14,17H,3,12-13,15H2,1-2H3
• InChIKey: CMNSCPKNSNZBSX-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 126.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.61
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-cyanophenyl)-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-[1-[3-(4-cyanophenyl)-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 45486559) is N-[1-[3-(4-cyanophenyl)-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for N-[1-[3-(4-cyanophenyl)-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-[1-[3-(4-cyanophenyl)-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]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(C)c1nc2nc(C(F)(F)F)ccc2c(=O)n1-c1ccc(C#N)cc1.

What is the InChIKey of N-[1-[3-(4-cyanophenyl)-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is CMNSCPKNSNZBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F7N5O4S/c1-3-47(45,46)13-12-41(25(43)15-19-6-10-23(31)22(14-19)29(32,33)34)17(2)27-40-26-21(9-11-24(39-26)30(35,36)37)28(44)42(27)20-7-4-18(16-38)5-8-20/h4-11,14,17H,3,12-13,15H2,1-2H3.

What are the key properties of N-[1-[3-(4-cyanophenyl)-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

N-[1-[3-(4-cyanophenyl)-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 683.61 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-cyanophenyl)-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 45486559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).