(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-1-fluoropropan-2-yl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide

C24H29F2N3O3S — CID 169036598

About (6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-1-fluoropropan-2-yl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide

(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-1-fluoropropan-2-yl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide (PubChem CID 169036598) has the molecular formula C24H29F2N3O3S and a molecular weight of 477.58 g/mol. Its IUPAC name is (6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-1-fluoropropan-2-yl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide.

Molecular Properties

• Compound Name: (6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-1-fluoropropan-2-yl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
• PubChem CID: 169036598
• Molecular Formula: C24H29F2N3O3S
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.19
• IUPAC Name: (6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-1-fluoropropan-2-yl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
• SMILES: C[C@@H](CF)NC(=O)N1CC2(CC2)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2ccccc2)c1F
• InChI: InChI=1S/C24H29F2N3O3S/c1-16(14-25)27-23(30)29-15-24(11-12-24)22(28-33(2,31)32)20(29)13-18-9-6-10-19(21(18)26)17-7-4-3-5-8-17/h3-10,16,20,22,28H,11-15H2,1-2H3,(H,27,30)/t16-,20-,22+/m0/s1
• InChIKey: OMQUPXHFMAQOOI-XUEUYAKLSA-N
• XLogP: 3.48
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-1-fluoropropan-2-yl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide?

The IUPAC name of (6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-1-fluoropropan-2-yl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide (CID 169036598) is (6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-1-fluoropropan-2-yl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide.

What is the SMILES notation for (6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-1-fluoropropan-2-yl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide?

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

What is the InChIKey of (6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-1-fluoropropan-2-yl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide?

The InChIKey is OMQUPXHFMAQOOI-XUEUYAKLSA-N. The full InChI is InChI=1S/C24H29F2N3O3S/c1-16(14-25)27-23(30)29-15-24(11-12-24)22(28-33(2,31)32)20(29)13-18-9-6-10-19(21(18)26)17-7-4-3-5-8-17/h3-10,16,20,22,28H,11-15H2,1-2H3,(H,27,30)/t16-,20-,22+/m0/s1.

What are the key properties of (6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-1-fluoropropan-2-yl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide?

(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-1-fluoropropan-2-yl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide has a molecular weight of 477.58 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-1-fluoropropan-2-yl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide is sourced from PubChem (CID 169036598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).