[6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

C21H24F4N6O2S — CID 175974871

About [6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

[6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 175974871) has the molecular formula C21H24F4N6O2S and a molecular weight of 500.52 g/mol. Its IUPAC name is [6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
• PubChem CID: 175974871
• Molecular Formula: C21H24F4N6O2S
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.16
• IUPAC Name: [6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
• SMILES: [H]N=S(=O)(c1ccc(CC2CC3(C2)CN(C(=O)N2CC[C@H](c4cn[nH]n4)C2)C3)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C21H24F4N6O2S/c22-17-6-16(34(26,33)21(23,24)25)2-1-14(17)5-13-7-20(8-13)11-31(12-20)19(32)30-4-3-15(10-30)18-9-27-29-28-18/h1-2,6,9,13,15,26H,3-5,7-8,10-12H2,(H,27,28,29)/t15-,34?/m0/s1
• InChIKey: RAILFPBIDOWSKJ-SBAZPDKLSA-N
• XLogP: 3.73
• TPSA: 106.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?

The IUPAC name of [6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (CID 175974871) is [6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is [H]N=S(=O)(c1ccc(CC2CC3(C2)CN(C(=O)N2CC[C@H](c4cn[nH]n4)C2)C3)c(F)c1)C(F)(F)F.

What is the InChIKey of [6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?

The InChIKey is RAILFPBIDOWSKJ-SBAZPDKLSA-N. The full InChI is InChI=1S/C21H24F4N6O2S/c22-17-6-16(34(26,33)21(23,24)25)2-1-14(17)5-13-7-20(8-13)11-31(12-20)19(32)30-4-3-15(10-30)18-9-27-29-28-18/h1-2,6,9,13,15,26H,3-5,7-8,10-12H2,(H,27,28,29)/t15-,34?/m0/s1.

What are the key properties of [6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?

[6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 500.52 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175974871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).