(6S,7S)-7-(fluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-2-fluoropropyl]-5-azaspiro[2.4]heptane-5-carboxamide

C24H28F3N3O3S — CID 169036642

About (6S,7S)-7-(fluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-2-fluoropropyl]-5-azaspiro[2.4]heptane-5-carboxamide

(6S,7S)-7-(fluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-2-fluoropropyl]-5-azaspiro[2.4]heptane-5-carboxamide (PubChem CID 169036642) has the molecular formula C24H28F3N3O3S and a molecular weight of 495.57 g/mol. Its IUPAC name is (6S,7S)-7-(fluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-2-fluoropropyl]-5-azaspiro[2.4]heptane-5-carboxamide.

Molecular Properties

• Compound Name: (6S,7S)-7-(fluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-2-fluoropropyl]-5-azaspiro[2.4]heptane-5-carboxamide
• PubChem CID: 169036642
• Molecular Formula: C24H28F3N3O3S
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.18
• IUPAC Name: (6S,7S)-7-(fluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-2-fluoropropyl]-5-azaspiro[2.4]heptane-5-carboxamide
• SMILES: C[C@H](F)CNC(=O)N1CC2(CC2)[C@H](NS(=O)(=O)CF)[C@@H]1Cc1cccc(-c2ccccc2)c1F
• InChI: InChI=1S/C24H28F3N3O3S/c1-16(26)13-28-23(31)30-14-24(10-11-24)22(29-34(32,33)15-25)20(30)12-18-8-5-9-19(21(18)27)17-6-3-2-4-7-17/h2-9,16,20,22,29H,10-15H2,1H3,(H,28,31)/t16-,20-,22+/m0/s1
• InChIKey: LRLYKTWNHRPUER-XUEUYAKLSA-N
• XLogP: 3.78
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-(fluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-2-fluoropropyl]-5-azaspiro[2.4]heptane-5-carboxamide?

The IUPAC name of (6S,7S)-7-(fluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-2-fluoropropyl]-5-azaspiro[2.4]heptane-5-carboxamide (CID 169036642) is (6S,7S)-7-(fluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-2-fluoropropyl]-5-azaspiro[2.4]heptane-5-carboxamide.

What is the SMILES notation for (6S,7S)-7-(fluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-2-fluoropropyl]-5-azaspiro[2.4]heptane-5-carboxamide?

The canonical SMILES for (6S,7S)-7-(fluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-2-fluoropropyl]-5-azaspiro[2.4]heptane-5-carboxamide is C[C@H](F)CNC(=O)N1CC2(CC2)[C@H](NS(=O)(=O)CF)[C@@H]1Cc1cccc(-c2ccccc2)c1F.

What is the InChIKey of (6S,7S)-7-(fluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-2-fluoropropyl]-5-azaspiro[2.4]heptane-5-carboxamide?

The InChIKey is LRLYKTWNHRPUER-XUEUYAKLSA-N. The full InChI is InChI=1S/C24H28F3N3O3S/c1-16(26)13-28-23(31)30-14-24(10-11-24)22(29-34(32,33)15-25)20(30)12-18-8-5-9-19(21(18)27)17-6-3-2-4-7-17/h2-9,16,20,22,29H,10-15H2,1H3,(H,28,31)/t16-,20-,22+/m0/s1.

What are the key properties of (6S,7S)-7-(fluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-2-fluoropropyl]-5-azaspiro[2.4]heptane-5-carboxamide?

(6S,7S)-7-(fluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-2-fluoropropyl]-5-azaspiro[2.4]heptane-5-carboxamide has a molecular weight of 495.57 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-(fluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-2-fluoropropyl]-5-azaspiro[2.4]heptane-5-carboxamide is sourced from PubChem (CID 169036642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).