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

C25H20F5N5O3S — CID 122514897

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

4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 122514897) has the molecular formula C25H20F5N5O3S and a molecular weight of 565.52 g/mol. Its IUPAC name is 4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide
• PubChem CID: 122514897
• Molecular Formula: C25H20F5N5O3S
• Molecular Weight: 565.52 g/mol
• Exact Mass: 565.12
• IUPAC Name: 4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide
• SMILES: CC1C(C#N)CC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ccc2F)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H20F5N5O3S/c1-14-16(10-31)9-22(35(14)39(37,38)20-5-3-19(26)4-6-20)23(36)32-11-17-8-15(2-7-21(17)27)18-12-33-24(34-13-18)25(28,29)30/h2-8,12-14,16,22H,9,11H2,1H3,(H,32,36)
• InChIKey: QUHUKDLSXSZAMN-UHFFFAOYSA-N
• XLogP: 4.05
• 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	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide (CID 122514897) is 4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide.

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

The canonical SMILES for 4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide is CC1C(C#N)CC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ccc2F)N1S(=O)(=O)c1ccc(F)cc1.

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

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

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

4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 565.52 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122514897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).