2-methyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-3-N-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide

C27H27F3N4O5S — CID 68882213

About 2-methyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-3-N-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide

2-methyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-3-N-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide (PubChem CID 68882213) has the molecular formula C27H27F3N4O5S and a molecular weight of 576.60 g/mol. Its IUPAC name is 2-methyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-3-N-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-methyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-3-N-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
• PubChem CID: 68882213
• Molecular Formula: C27H27F3N4O5S
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.17
• IUPAC Name: 2-methyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-3-N-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
• SMILES: Cc1c(C(=O)NN2CCCC2)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H27F3N4O5S/c1-17-22(25(36)32-33-12-3-4-13-33)15-23(24(35)31-16-18-8-10-21(11-9-18)40(2,38)39)26(37)34(17)20-7-5-6-19(14-20)27(28,29)30/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H,31,35)(H,32,36)
• InChIKey: PSHOKYMRYKAMKN-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 117.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-3-N-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide?

The IUPAC name of 2-methyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-3-N-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide (CID 68882213) is 2-methyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-3-N-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide.

What is the SMILES notation for 2-methyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-3-N-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide?

The canonical SMILES for 2-methyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-3-N-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide is Cc1c(C(=O)NN2CCCC2)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-methyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-3-N-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide?

The InChIKey is PSHOKYMRYKAMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O5S/c1-17-22(25(36)32-33-12-3-4-13-33)15-23(24(35)31-16-18-8-10-21(11-9-18)40(2,38)39)26(37)34(17)20-7-5-6-19(14-20)27(28,29)30/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H,31,35)(H,32,36).

What are the key properties of 2-methyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-3-N-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide?

2-methyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-3-N-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide has a molecular weight of 576.60 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-3-N-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide is sourced from PubChem (CID 68882213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).