1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide

C24H26F2N2O4S — CID 162749678

About 1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide

1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide (PubChem CID 162749678) has the molecular formula C24H26F2N2O4S and a molecular weight of 476.55 g/mol. Its IUPAC name is 1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
• PubChem CID: 162749678
• Molecular Formula: C24H26F2N2O4S
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.16
• IUPAC Name: 1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
• SMILES: O=C([C@H]1CCO1)N1CC2(CC2)[C@H](NS(=O)(=O)CF)[C@@H]1Cc1cccc(-c2ccccc2)c1F
• InChI: InChI=1S/C24H26F2N2O4S/c25-15-33(30,31)27-22-19(28(14-24(22)10-11-24)23(29)20-9-12-32-20)13-17-7-4-8-18(21(17)26)16-5-2-1-3-6-16/h1-8,19-20,22,27H,9-15H2/t19-,20+,22+/m0/s1
• InChIKey: IWYRYKVRNTZDAJ-TUNNFDKTSA-N
• XLogP: 3.03
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide (CID 162749678) is 1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide.

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

The canonical SMILES for 1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide is O=C([C@H]1CCO1)N1CC2(CC2)[C@H](NS(=O)(=O)CF)[C@@H]1Cc1cccc(-c2ccccc2)c1F.

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

The InChIKey is IWYRYKVRNTZDAJ-TUNNFDKTSA-N. The full InChI is InChI=1S/C24H26F2N2O4S/c25-15-33(30,31)27-22-19(28(14-24(22)10-11-24)23(29)20-9-12-32-20)13-17-7-4-8-18(21(17)26)16-5-2-1-3-6-16/h1-8,19-20,22,27H,9-15H2/t19-,20+,22+/m0/s1.

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

1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide has a molecular weight of 476.55 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide is sourced from PubChem (CID 162749678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).