2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)acetamide

C30H25F6N5O4S — CID 59465482

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)acetamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)acetamide (PubChem CID 59465482) has the molecular formula C30H25F6N5O4S and a molecular weight of 665.62 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)acetamide
• PubChem CID: 59465482
• Molecular Formula: C30H25F6N5O4S
• Molecular Weight: 665.62 g/mol
• Exact Mass: 665.15
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)acetamide
• SMILES: CCS(=O)(=O)CCN(C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1
• InChI: InChI=1S/C30H25F6N5O4S/c1-3-46(44,45)12-11-40(25(42)15-20-13-21(29(31,32)33)16-22(14-20)30(34,35)36)18(2)27-39-26-24(5-4-10-38-26)28(43)41(27)23-8-6-19(17-37)7-9-23/h4-10,13-14,16,18H,3,11-12,15H2,1-2H3/t18-/m1/s1
• InChIKey: JXTKFBHOUCYBNB-GOSISDBHSA-N
• XLogP: 5.26
• TPSA: 126.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.62
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)acetamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)acetamide (CID 59465482) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)acetamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)acetamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)acetamide is CCS(=O)(=O)CCN(C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)acetamide?

The InChIKey is JXTKFBHOUCYBNB-GOSISDBHSA-N. The full InChI is InChI=1S/C30H25F6N5O4S/c1-3-46(44,45)12-11-40(25(42)15-20-13-21(29(31,32)33)16-22(14-20)30(34,35)36)18(2)27-39-26-24(5-4-10-38-26)28(43)41(27)23-8-6-19(17-37)7-9-23/h4-10,13-14,16,18H,3,11-12,15H2,1-2H3/t18-/m1/s1.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)acetamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)acetamide has a molecular weight of 665.62 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)acetamide is sourced from PubChem (CID 59465482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).