1-[7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one

C23H23F5N2OS — CID 169173491

About 1-[7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one

1-[7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one (PubChem CID 169173491) has the molecular formula C23H23F5N2OS and a molecular weight of 470.51 g/mol. Its IUPAC name is 1-[7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one
• PubChem CID: 169173491
• Molecular Formula: C23H23F5N2OS
• Molecular Weight: 470.51 g/mol
• Exact Mass: 470.15
• IUPAC Name: 1-[7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one
• SMILES: CCC(=O)N1CC2(CC2)C(NSC(F)F)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F
• InChI: InChI=1S/C23H23F5N2OS/c1-2-19(31)30-12-23(6-7-23)21(29-32-22(27)28)18(30)10-13-4-3-5-17(20(13)26)14-8-15(24)11-16(25)9-14/h3-5,8-9,11,18,21-22,29H,2,6-7,10,12H2,1H3
• InChIKey: WYVZZSKEPLJWFT-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.51
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one?

The IUPAC name of 1-[7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one (CID 169173491) is 1-[7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one.

What is the SMILES notation for 1-[7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one?

The canonical SMILES for 1-[7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one is CCC(=O)N1CC2(CC2)C(NSC(F)F)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F.

What is the InChIKey of 1-[7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one?

The InChIKey is WYVZZSKEPLJWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F5N2OS/c1-2-19(31)30-12-23(6-7-23)21(29-32-22(27)28)18(30)10-13-4-3-5-17(20(13)26)14-8-15(24)11-16(25)9-14/h3-5,8-9,11,18,21-22,29H,2,6-7,10,12H2,1H3.

What are the key properties of 1-[7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one?

1-[7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one has a molecular weight of 470.51 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one is sourced from PubChem (CID 169173491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).