6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptane-5-carbaldehyde;2-fluoro-N,2-dimethylpropan-1-amine

C26H32F5N3OS — CID 169173624

About 6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptane-5-carbaldehyde;2-fluoro-N,2-dimethylpropan-1-amine

6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptane-5-carbaldehyde;2-fluoro-N,2-dimethylpropan-1-amine (PubChem CID 169173624) has the molecular formula C26H32F5N3OS and a molecular weight of 529.62 g/mol. Its IUPAC name is 6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptane-5-carbaldehyde;2-fluoro-N,2-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptane-5-carbaldehyde;2-fluoro-N,2-dimethylpropan-1-amine
• PubChem CID: 169173624
• Molecular Formula: C26H32F5N3OS
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.22
• IUPAC Name: 6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptane-5-carbaldehyde;2-fluoro-N,2-dimethylpropan-1-amine
• SMILES: CNCC(C)(C)F.O=CN1CC2(CC2)C(NSCF)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F
• InChI: InChI=1S/C21H20F4N2OS.C5H12FN/c22-11-29-26-20-18(27(12-28)10-21(20)4-5-21)8-13-2-1-3-17(19(13)25)14-6-15(23)9-16(24)7-14;1-5(2,6)4-7-3/h1-3,6-7,9,12,18,20,26H,4-5,8,10-11H2;7H,4H2,1-3H3
• InChIKey: BGCAKUCASXTTLN-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptane-5-carbaldehyde;2-fluoro-N,2-dimethylpropan-1-amine?

The IUPAC name of 6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptane-5-carbaldehyde;2-fluoro-N,2-dimethylpropan-1-amine (CID 169173624) is 6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptane-5-carbaldehyde;2-fluoro-N,2-dimethylpropan-1-amine.

What is the SMILES notation for 6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptane-5-carbaldehyde;2-fluoro-N,2-dimethylpropan-1-amine?

The canonical SMILES for 6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptane-5-carbaldehyde;2-fluoro-N,2-dimethylpropan-1-amine is CNCC(C)(C)F.O=CN1CC2(CC2)C(NSCF)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F.

What is the InChIKey of 6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptane-5-carbaldehyde;2-fluoro-N,2-dimethylpropan-1-amine?

The InChIKey is BGCAKUCASXTTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2OS.C5H12FN/c22-11-29-26-20-18(27(12-28)10-21(20)4-5-21)8-13-2-1-3-17(19(13)25)14-6-15(23)9-16(24)7-14;1-5(2,6)4-7-3/h1-3,6-7,9,12,18,20,26H,4-5,8,10-11H2;7H,4H2,1-3H3.

What are the key properties of 6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptane-5-carbaldehyde;2-fluoro-N,2-dimethylpropan-1-amine?

6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptane-5-carbaldehyde;2-fluoro-N,2-dimethylpropan-1-amine has a molecular weight of 529.62 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptane-5-carbaldehyde;2-fluoro-N,2-dimethylpropan-1-amine is sourced from PubChem (CID 169173624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).