(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[[5-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide

C25H24F6N4O4S — CID 122489790

About (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[[5-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide

(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[[5-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 122489790) has the molecular formula C25H24F6N4O4S and a molecular weight of 590.55 g/mol. Its IUPAC name is (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[[5-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[[5-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
• PubChem CID: 122489790
• Molecular Formula: C25H24F6N4O4S
• Molecular Weight: 590.55 g/mol
• Exact Mass: 590.14
• IUPAC Name: (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[[5-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(OCC3=CC(C(F)(F)F)=CNC3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H24F6N4O4S/c1-14-20(27)8-22(35(14)40(37,38)19-4-2-17(26)3-5-19)24(36)34-11-18-7-23(21(28)12-33-18)39-13-15-6-16(10-32-9-15)25(29,30)31/h2-7,10,12,14,20,22,32H,8-9,11,13H2,1H3,(H,34,36)/t14-,20+,22-/m0/s1
• InChIKey: GMZHCGPDJUIUQS-OTPBECDQSA-N
• XLogP: 3.52
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.55
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[[5-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide (CID 122489790) is (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[[5-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[[5-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(OCC3=CC(C(F)(F)F)=CNC3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[[5-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?

The InChIKey is GMZHCGPDJUIUQS-OTPBECDQSA-N. The full InChI is InChI=1S/C25H24F6N4O4S/c1-14-20(27)8-22(35(14)40(37,38)19-4-2-17(26)3-5-19)24(36)34-11-18-7-23(21(28)12-33-18)39-13-15-6-16(10-32-9-15)25(29,30)31/h2-7,10,12,14,20,22,32H,8-9,11,13H2,1H3,(H,34,36)/t14-,20+,22-/m0/s1.

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

(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[[5-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 590.55 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[[5-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122489790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).