(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-N-cyclopropyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide

C25H20F3N5O4S — CID 42642582

About (4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-N-cyclopropyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide

(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-N-cyclopropyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide (PubChem CID 42642582) has the molecular formula C25H20F3N5O4S and a molecular weight of 543.53 g/mol. Its IUPAC name is (4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-N-cyclopropyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-N-cyclopropyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide
• PubChem CID: 42642582
• Molecular Formula: C25H20F3N5O4S
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.12
• IUPAC Name: (4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-N-cyclopropyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide
• SMILES: CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C(=O)NC2CC2)C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H20F3N5O4S/c1-14-20(13-30)22(19-9-6-15(12-29)10-21(19)38(2,36)37)33(23(34)31-17-7-8-17)24(35)32(14)18-5-3-4-16(11-18)25(26,27)28/h3-6,9-11,17,22H,7-8H2,1-2H3,(H,31,34)/t22-/m1/s1
• InChIKey: FJGREAQGKSUSAQ-JOCHJYFZSA-N
• XLogP: 4.63
• TPSA: 134.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-N-cyclopropyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide (CID 42642582) is (4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-N-cyclopropyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide.

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

The canonical SMILES for (4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-N-cyclopropyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide is CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C(=O)NC2CC2)C(=O)N1c1cccc(C(F)(F)F)c1.

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

The InChIKey is FJGREAQGKSUSAQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H20F3N5O4S/c1-14-20(13-30)22(19-9-6-15(12-29)10-21(19)38(2,36)37)33(23(34)31-17-7-8-17)24(35)32(14)18-5-3-4-16(11-18)25(26,27)28/h3-6,9-11,17,22H,7-8H2,1-2H3,(H,31,34)/t22-/m1/s1.

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

(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-N-cyclopropyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide has a molecular weight of 543.53 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-N-cyclopropyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide is sourced from PubChem (CID 42642582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).