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

C22H18F5N5O3S — CID 118019648

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

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118019648) has the molecular formula C22H18F5N5O3S and a molecular weight of 527.48 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 118019648
• Molecular Formula: C22H18F5N5O3S
• Molecular Weight: 527.48 g/mol
• Exact Mass: 527.11
• IUPAC Name: (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1ccnc(-c2cnc(C(F)(F)F)cn2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C22H18F5N5O3S/c23-14-1-3-16(4-2-14)36(34,35)32-12-15(24)8-19(32)21(33)31-9-13-5-6-28-17(7-13)18-10-30-20(11-29-18)22(25,26)27/h1-7,10-11,15,19H,8-9,12H2,(H,31,33)/t15-,19+/m1/s1
• InChIKey: VPYNPZTUFWXLRA-BEFAXECRSA-N
• XLogP: 3.11
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.48
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 118019648) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccnc(-c2cnc(C(F)(F)F)cn2)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-[[2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is VPYNPZTUFWXLRA-BEFAXECRSA-N. The full InChI is InChI=1S/C22H18F5N5O3S/c23-14-1-3-16(4-2-14)36(34,35)32-12-15(24)8-19(32)21(33)31-9-13-5-6-28-17(7-13)18-10-30-20(11-29-18)22(25,26)27/h1-7,10-11,15,19H,8-9,12H2,(H,31,33)/t15-,19+/m1/s1.

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

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 527.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118019648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).