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

C25H26F4N2O4S — CID 169036653

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

N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide (PubChem CID 169036653) has the molecular formula C25H26F4N2O4S and a molecular weight of 526.55 g/mol. Its IUPAC name is N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxolane-2-carbonyl]-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-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide
• PubChem CID: 169036653
• Molecular Formula: C25H26F4N2O4S
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.15
• IUPAC Name: N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide
• SMILES: O=C([C@H]1CCCO1)N1CC2(CC2)[C@H](NS(=O)(=O)CF)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F
• InChI: InChI=1S/C25H26F4N2O4S/c26-14-36(33,34)30-23-20(31(13-25(23)6-7-25)24(32)21-5-2-8-35-21)11-15-3-1-4-19(22(15)29)16-9-17(27)12-18(28)10-16/h1,3-4,9-10,12,20-21,23,30H,2,5-8,11,13-14H2/t20-,21+,23+/m0/s1
• InChIKey: GPBFSPNGQKVJFM-QZNHQXDQSA-N
• XLogP: 3.70
• 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	526.55
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
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-[(2R)-oxolane-2-carbonyl]-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-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide (CID 169036653) is N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxolane-2-carbonyl]-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-[(2R)-oxolane-2-carbonyl]-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-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide is O=C([C@H]1CCCO1)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-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide?

The InChIKey is GPBFSPNGQKVJFM-QZNHQXDQSA-N. The full InChI is InChI=1S/C25H26F4N2O4S/c26-14-36(33,34)30-23-20(31(13-25(23)6-7-25)24(32)21-5-2-8-35-21)11-15-3-1-4-19(22(15)29)16-9-17(27)12-18(28)10-16/h1,3-4,9-10,12,20-21,23,30H,2,5-8,11,13-14H2/t20-,21+,23+/m0/s1.

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

N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide has a molecular weight of 526.55 g/mol, XLogP of 3.70, 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-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide is sourced from PubChem (CID 169036653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).