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

C23H23F5N2OS — CID 169173682

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

1-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one (PubChem CID 169173682) has the molecular formula C23H23F5N2OS and a molecular weight of 470.51 g/mol. Its IUPAC name is 1-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one
• PubChem CID: 169173682
• Molecular Formula: C23H23F5N2OS
• Molecular Weight: 470.51 g/mol
• Exact Mass: 470.15
• IUPAC Name: 1-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one
• SMILES: O=C(CCF)N1CC2(CC2)C(NSCF)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F
• InChI: InChI=1S/C23H23F5N2OS/c24-7-4-20(31)30-12-23(5-6-23)22(29-32-13-25)19(30)10-14-2-1-3-18(21(14)28)15-8-16(26)11-17(27)9-15/h1-3,8-9,11,19,22,29H,4-7,10,12-13H2
• InChIKey: MSYCZVJHDFLCRF-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.51
LogP ≤ 5	5.20
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-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one?

The IUPAC name of 1-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one (CID 169173682) is 1-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one.

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

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

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

The InChIKey is MSYCZVJHDFLCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F5N2OS/c24-7-4-20(31)30-12-23(5-6-23)22(29-32-13-25)19(30)10-14-2-1-3-18(21(14)28)15-8-16(26)11-17(27)9-15/h1-3,8-9,11,19,22,29H,4-7,10,12-13H2.

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

1-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one has a molecular weight of 470.51 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one is sourced from PubChem (CID 169173682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).