(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidine-2-carboxamide

C22H18F6N4O3S — CID 118019679

About (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118019679) has the molecular formula C22H18F6N4O3S and a molecular weight of 532.47 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 118019679
• Molecular Formula: C22H18F6N4O3S
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.10
• IUPAC Name: (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1cc(F)cc(-n2ccc(C(F)(F)F)n2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C22H18F6N4O3S/c23-14-1-3-18(4-2-14)36(34,35)32-12-16(25)10-19(32)21(33)29-11-13-7-15(24)9-17(8-13)31-6-5-20(30-31)22(26,27)28/h1-9,16,19H,10-12H2,(H,29,33)/t16-,19+/m1/s1
• InChIKey: RPYNGOUXKHDDOG-APWZRJJASA-N
• XLogP: 3.59
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 118019679) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(F)cc(-n2ccc(C(F)(F)F)n2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is RPYNGOUXKHDDOG-APWZRJJASA-N. The full InChI is InChI=1S/C22H18F6N4O3S/c23-14-1-3-18(4-2-14)36(34,35)32-12-16(25)10-19(32)21(33)29-11-13-7-15(24)9-17(8-13)31-6-5-20(30-31)22(26,27)28/h1-9,16,19H,10-12H2,(H,29,33)/t16-,19+/m1/s1.

What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 532.47 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118019679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).