(4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile

C31H25F3N6O4S — CID 70252105

About (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile

(4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile (PubChem CID 70252105) has the molecular formula C31H25F3N6O4S and a molecular weight of 634.64 g/mol. Its IUPAC name is (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
• PubChem CID: 70252105
• Molecular Formula: C31H25F3N6O4S
• Molecular Weight: 634.64 g/mol
• Exact Mass: 634.16
• IUPAC Name: (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
• SMILES: CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C(=O)N2CCCC2c2cccnc2)C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C31H25F3N6O4S/c1-19-25(17-36)28(24-11-10-20(16-35)14-27(24)45(2,43)44)40(29(41)38-13-5-9-26(38)21-6-4-12-37-18-21)30(42)39(19)23-8-3-7-22(15-23)31(32,33)34/h3-4,6-8,10-12,14-15,18,26,28H,5,9,13H2,1-2H3/t26?,28-/m1/s1
• InChIKey: NRJAXUUECHNAEG-SVNIRARHSA-N
• XLogP: 6.11
• TPSA: 138.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.64
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile?

The IUPAC name of (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile (CID 70252105) is (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile.

What is the SMILES notation for (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile?

The canonical SMILES for (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile is CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C(=O)N2CCCC2c2cccnc2)C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile?

The InChIKey is NRJAXUUECHNAEG-SVNIRARHSA-N. The full InChI is InChI=1S/C31H25F3N6O4S/c1-19-25(17-36)28(24-11-10-20(16-35)14-27(24)45(2,43)44)40(29(41)38-13-5-9-26(38)21-6-4-12-37-18-21)30(42)39(19)23-8-3-7-22(15-23)31(32,33)34/h3-4,6-8,10-12,14-15,18,26,28H,5,9,13H2,1-2H3/t26?,28-/m1/s1.

What are the key properties of (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile?

(4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile has a molecular weight of 634.64 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 70252105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).