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

C23H23F5N2O4S — CID 169036370

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

N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2S)-3-fluoro-2-hydroxypropanoyl]-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide (PubChem CID 169036370) has the molecular formula C23H23F5N2O4S and a molecular weight of 518.50 g/mol. Its IUPAC name is N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2S)-3-fluoro-2-hydroxypropanoyl]-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2S)-3-fluoro-2-hydroxypropanoyl]-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide
• PubChem CID: 169036370
• Molecular Formula: C23H23F5N2O4S
• Molecular Weight: 518.50 g/mol
• Exact Mass: 518.13
• IUPAC Name: N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2S)-3-fluoro-2-hydroxypropanoyl]-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide
• SMILES: O=C([C@H](O)CF)N1CC2(CC2)[C@H](NS(=O)(=O)CF)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F
• InChI: InChI=1S/C23H23F5N2O4S/c24-10-19(31)22(32)30-11-23(4-5-23)21(29-35(33,34)12-25)18(30)8-13-2-1-3-17(20(13)28)14-6-15(26)9-16(27)7-14/h1-3,6-7,9,18-19,21,29,31H,4-5,8,10-12H2/t18-,19+,21+/m0/s1
• InChIKey: PCLJHPHUCJAIGQ-QKNQBKEWSA-N
• XLogP: 2.85
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.50
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2S)-3-fluoro-2-hydroxypropanoyl]-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide (CID 169036370) is N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2S)-3-fluoro-2-hydroxypropanoyl]-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide.

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

The canonical SMILES for N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2S)-3-fluoro-2-hydroxypropanoyl]-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide is O=C([C@H](O)CF)N1CC2(CC2)[C@H](NS(=O)(=O)CF)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F.

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

The InChIKey is PCLJHPHUCJAIGQ-QKNQBKEWSA-N. The full InChI is InChI=1S/C23H23F5N2O4S/c24-10-19(31)22(32)30-11-23(4-5-23)21(29-35(33,34)12-25)18(30)8-13-2-1-3-17(20(13)28)14-6-15(26)9-16(27)7-14/h1-3,6-7,9,18-19,21,29,31H,4-5,8,10-12H2/t18-,19+,21+/m0/s1.

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

N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2S)-3-fluoro-2-hydroxypropanoyl]-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide has a molecular weight of 518.50 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2S)-3-fluoro-2-hydroxypropanoyl]-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide is sourced from PubChem (CID 169036370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).