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

C26H22F3N5O5S — CID 68762187

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

4-(4-cyano-2-methylsulfonylphenyl)-3-(3-hydroxypyrrolidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile (PubChem CID 68762187) has the molecular formula C26H22F3N5O5S and a molecular weight of 573.55 g/mol. Its IUPAC name is 4-(4-cyano-2-methylsulfonylphenyl)-3-(3-hydroxypyrrolidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(4-cyano-2-methylsulfonylphenyl)-3-(3-hydroxypyrrolidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
• PubChem CID: 68762187
• Molecular Formula: C26H22F3N5O5S
• Molecular Weight: 573.55 g/mol
• Exact Mass: 573.13
• IUPAC Name: 4-(4-cyano-2-methylsulfonylphenyl)-3-(3-hydroxypyrrolidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
• SMILES: CC1=C(C#N)C(c2ccc(C#N)cc2S(C)(=O)=O)N(C(=O)N2CCC(O)C2)C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H22F3N5O5S/c1-15-21(13-31)23(20-7-6-16(12-30)10-22(20)40(2,38)39)34(24(36)32-9-8-19(35)14-32)25(37)33(15)18-5-3-4-17(11-18)26(27,28)29/h3-7,10-11,19,23,35H,8-9,14H2,1-2H3
• InChIKey: NQLZZTRTBMMPER-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 145.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.55
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(4-cyano-2-methylsulfonylphenyl)-3-(3-hydroxypyrrolidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile (CID 68762187) is 4-(4-cyano-2-methylsulfonylphenyl)-3-(3-hydroxypyrrolidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile.

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

The canonical SMILES for 4-(4-cyano-2-methylsulfonylphenyl)-3-(3-hydroxypyrrolidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile is CC1=C(C#N)C(c2ccc(C#N)cc2S(C)(=O)=O)N(C(=O)N2CCC(O)C2)C(=O)N1c1cccc(C(F)(F)F)c1.

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

The InChIKey is NQLZZTRTBMMPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O5S/c1-15-21(13-31)23(20-7-6-16(12-30)10-22(20)40(2,38)39)34(24(36)32-9-8-19(35)14-32)25(37)33(15)18-5-3-4-17(11-18)26(27,28)29/h3-7,10-11,19,23,35H,8-9,14H2,1-2H3.

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

4-(4-cyano-2-methylsulfonylphenyl)-3-(3-hydroxypyrrolidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile has a molecular weight of 573.55 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyano-2-methylsulfonylphenyl)-3-(3-hydroxypyrrolidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 68762187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).