(2S,4R,5S)-N-[[2-cyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

C25H20F5N5O3S — CID 122489374

About (2S,4R,5S)-N-[[2-cyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

(2S,4R,5S)-N-[[2-cyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (PubChem CID 122489374) has the molecular formula C25H20F5N5O3S and a molecular weight of 565.52 g/mol. Its IUPAC name is (2S,4R,5S)-N-[[2-cyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R,5S)-N-[[2-cyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
• PubChem CID: 122489374
• Molecular Formula: C25H20F5N5O3S
• Molecular Weight: 565.52 g/mol
• Exact Mass: 565.12
• IUPAC Name: (2S,4R,5S)-N-[[2-cyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ccc2C#N)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H20F5N5O3S/c1-14-21(27)9-22(35(14)39(37,38)20-6-4-19(26)5-7-20)23(36)32-11-17-8-15(2-3-16(17)10-31)18-12-33-24(34-13-18)25(28,29)30/h2-8,12-14,21-22H,9,11H2,1H3,(H,32,36)/t14-,21+,22-/m0/s1
• InChIKey: WIJOTCUNLHROCW-CUJSYCCXSA-N
• XLogP: 3.98
• TPSA: 116.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-N-[[2-cyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R,5S)-N-[[2-cyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (CID 122489374) is (2S,4R,5S)-N-[[2-cyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R,5S)-N-[[2-cyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R,5S)-N-[[2-cyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ccc2C#N)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (2S,4R,5S)-N-[[2-cyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?

The InChIKey is WIJOTCUNLHROCW-CUJSYCCXSA-N. The full InChI is InChI=1S/C25H20F5N5O3S/c1-14-21(27)9-22(35(14)39(37,38)20-6-4-19(26)5-7-20)23(36)32-11-17-8-15(2-3-16(17)10-31)18-12-33-24(34-13-18)25(28,29)30/h2-8,12-14,21-22H,9,11H2,1H3,(H,32,36)/t14-,21+,22-/m0/s1.

What are the key properties of (2S,4R,5S)-N-[[2-cyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?

(2S,4R,5S)-N-[[2-cyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide has a molecular weight of 565.52 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5S)-N-[[2-cyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122489374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).