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

C25H27F3N2O4S — CID 169173473

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

1-fluoro-N-[(6S,7S)-5-[(2S)-2-(fluoromethyl)oxetane-2-carbonyl]-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide (PubChem CID 169173473) has the molecular formula C25H27F3N2O4S and a molecular weight of 508.56 g/mol. Its IUPAC name is 1-fluoro-N-[(6S,7S)-5-[(2S)-2-(fluoromethyl)oxetane-2-carbonyl]-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-fluoro-N-[(6S,7S)-5-[(2S)-2-(fluoromethyl)oxetane-2-carbonyl]-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
• PubChem CID: 169173473
• Molecular Formula: C25H27F3N2O4S
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.16
• IUPAC Name: 1-fluoro-N-[(6S,7S)-5-[(2S)-2-(fluoromethyl)oxetane-2-carbonyl]-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
• SMILES: O=C(N1CC2(CC2)[C@H](NS(=O)(=O)CF)[C@@H]1Cc1cccc(-c2ccccc2)c1F)[C@]1(CF)CCO1
• InChI: InChI=1S/C25H27F3N2O4S/c26-14-25(11-12-34-25)23(31)30-15-24(9-10-24)22(29-35(32,33)16-27)20(30)13-18-7-4-8-19(21(18)28)17-5-2-1-3-6-17/h1-8,20,22,29H,9-16H2/t20-,22+,25+/m0/s1
• InChIKey: ZFGAOIMTGYYWFJ-NIRIFSCTSA-N
• XLogP: 3.37
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-fluoro-N-[(6S,7S)-5-[(2S)-2-(fluoromethyl)oxetane-2-carbonyl]-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide (CID 169173473) is 1-fluoro-N-[(6S,7S)-5-[(2S)-2-(fluoromethyl)oxetane-2-carbonyl]-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide.

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

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

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

The InChIKey is ZFGAOIMTGYYWFJ-NIRIFSCTSA-N. The full InChI is InChI=1S/C25H27F3N2O4S/c26-14-25(11-12-34-25)23(31)30-15-24(9-10-24)22(29-35(32,33)16-27)20(30)13-18-7-4-8-19(21(18)28)17-5-2-1-3-6-17/h1-8,20,22,29H,9-16H2/t20-,22+,25+/m0/s1.

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

1-fluoro-N-[(6S,7S)-5-[(2S)-2-(fluoromethyl)oxetane-2-carbonyl]-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide has a molecular weight of 508.56 g/mol, XLogP of 3.37, 8 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)-5-[(2S)-2-(fluoromethyl)oxetane-2-carbonyl]-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide is sourced from PubChem (CID 169173473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).