N-[(6S,7S)-6-[[3-(2,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide

C24H23F5N2O4S — CID 169036381

About N-[(6S,7S)-6-[[3-(2,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide

N-[(6S,7S)-6-[[3-(2,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide (PubChem CID 169036381) has the molecular formula C24H23F5N2O4S and a molecular weight of 530.52 g/mol. Its IUPAC name is N-[(6S,7S)-6-[[3-(2,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[(6S,7S)-6-[[3-(2,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide
• PubChem CID: 169036381
• Molecular Formula: C24H23F5N2O4S
• Molecular Weight: 530.52 g/mol
• Exact Mass: 530.13
• IUPAC Name: N-[(6S,7S)-6-[[3-(2,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide
• SMILES: O=C(C1CCO1)N1CC2(CC2)[C@H](NS(=O)(=O)CF)[C@@H]1Cc1cc(F)cc(-c2cc(F)ccc2F)c1F
• InChI: InChI=1S/C24H23F5N2O4S/c25-12-36(33,34)30-22-19(31(11-24(22)4-5-24)23(32)20-3-6-35-20)8-13-7-15(27)10-17(21(13)29)16-9-14(26)1-2-18(16)28/h1-2,7,9-10,19-20,22,30H,3-6,8,11-12H2/t19-,20?,22+/m0/s1
• InChIKey: RDHYMATTXORXOR-PWKISDLSSA-N
• XLogP: 3.45
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.52
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(6S,7S)-6-[[3-(2,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide?

The IUPAC name of N-[(6S,7S)-6-[[3-(2,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide (CID 169036381) is N-[(6S,7S)-6-[[3-(2,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide.

What is the SMILES notation for N-[(6S,7S)-6-[[3-(2,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide?

The canonical SMILES for N-[(6S,7S)-6-[[3-(2,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide is O=C(C1CCO1)N1CC2(CC2)[C@H](NS(=O)(=O)CF)[C@@H]1Cc1cc(F)cc(-c2cc(F)ccc2F)c1F.

What is the InChIKey of N-[(6S,7S)-6-[[3-(2,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide?

The InChIKey is RDHYMATTXORXOR-PWKISDLSSA-N. The full InChI is InChI=1S/C24H23F5N2O4S/c25-12-36(33,34)30-22-19(31(11-24(22)4-5-24)23(32)20-3-6-35-20)8-13-7-15(27)10-17(21(13)29)16-9-14(26)1-2-18(16)28/h1-2,7,9-10,19-20,22,30H,3-6,8,11-12H2/t19-,20?,22+/m0/s1.

What are the key properties of N-[(6S,7S)-6-[[3-(2,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide?

N-[(6S,7S)-6-[[3-(2,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide has a molecular weight of 530.52 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S,7S)-6-[[3-(2,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide is sourced from PubChem (CID 169036381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).