2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide

C29H25F7N4O5S — CID 58617364

About 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide

2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide (PubChem CID 58617364) has the molecular formula C29H25F7N4O5S and a molecular weight of 674.60 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide
• PubChem CID: 58617364
• Molecular Formula: C29H25F7N4O5S
• Molecular Weight: 674.60 g/mol
• Exact Mass: 674.14
• IUPAC Name: 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide
• SMILES: C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1)N(CCS(C)(=O)=O)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C29H25F7N4O5S/c1-17(39(12-13-46(2,43)44)24(41)15-18-5-10-23(30)22(14-18)29(34,35)36)26-38-25-21(4-3-11-37-25)27(42)40(26)19-6-8-20(9-7-19)45-16-28(31,32)33/h3-11,14,17H,12-13,15-16H2,1-2H3/t17-/m1/s1
• InChIKey: QUUBYOAMVRPONM-QGZVFWFLSA-N
• XLogP: 5.06
• TPSA: 111.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.60
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide (CID 58617364) is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide.

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

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

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

The InChIKey is QUUBYOAMVRPONM-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H25F7N4O5S/c1-17(39(12-13-46(2,43)44)24(41)15-18-5-10-23(30)22(14-18)29(34,35)36)26-38-25-21(4-3-11-37-25)27(42)40(26)19-6-8-20(9-7-19)45-16-28(31,32)33/h3-11,14,17H,12-13,15-16H2,1-2H3/t17-/m1/s1.

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

2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide has a molecular weight of 674.60 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide is sourced from PubChem (CID 58617364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).