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

C28H18F3N5O5S2 — CID 66647460

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

(4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(2-cyanophenyl)sulfonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile (PubChem CID 66647460) has the molecular formula C28H18F3N5O5S2 and a molecular weight of 625.61 g/mol. Its IUPAC name is (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(2-cyanophenyl)sulfonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(2-cyanophenyl)sulfonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
• PubChem CID: 66647460
• Molecular Formula: C28H18F3N5O5S2
• Molecular Weight: 625.61 g/mol
• Exact Mass: 625.07
• IUPAC Name: (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(2-cyanophenyl)sulfonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
• SMILES: CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(S(=O)(=O)c2ccccc2C#N)C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H18F3N5O5S2/c1-17-23(16-34)26(22-11-10-18(14-32)12-25(22)42(2,38)39)36(43(40,41)24-9-4-3-6-19(24)15-33)27(37)35(17)21-8-5-7-20(13-21)28(29,30)31/h3-13,26H,1-2H3/t26-/m1/s1
• InChIKey: FTDGYSATFAMVGK-AREMUKBSSA-N
• XLogP: 5.02
• TPSA: 163.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.61
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(2-cyanophenyl)sulfonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile (CID 66647460) is (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(2-cyanophenyl)sulfonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile.

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

The canonical SMILES for (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(2-cyanophenyl)sulfonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile is CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(S(=O)(=O)c2ccccc2C#N)C(=O)N1c1cccc(C(F)(F)F)c1.

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

The InChIKey is FTDGYSATFAMVGK-AREMUKBSSA-N. The full InChI is InChI=1S/C28H18F3N5O5S2/c1-17-23(16-34)26(22-11-10-18(14-32)12-25(22)42(2,38)39)36(43(40,41)24-9-4-3-6-19(24)15-33)27(37)35(17)21-8-5-7-20(13-21)28(29,30)31/h3-13,26H,1-2H3/t26-/m1/s1.

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

(4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(2-cyanophenyl)sulfonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile has a molecular weight of 625.61 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(2-cyanophenyl)sulfonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 66647460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).