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

C25H27F4N3O4S — CID 169036607

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

N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(3-methoxyazetidine-1-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide (PubChem CID 169036607) has the molecular formula C25H27F4N3O4S and a molecular weight of 541.57 g/mol. Its IUPAC name is N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(3-methoxyazetidine-1-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-(3-methoxyazetidine-1-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide
• PubChem CID: 169036607
• Molecular Formula: C25H27F4N3O4S
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.17
• IUPAC Name: N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(3-methoxyazetidine-1-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide
• SMILES: COC1CN(C(=O)N2CC3(CC3)[C@H](NS(=O)(=O)CF)[C@@H]2Cc2cccc(-c3cc(F)cc(F)c3)c2F)C1
• InChI: InChI=1S/C25H27F4N3O4S/c1-36-19-11-31(12-19)24(33)32-13-25(5-6-25)23(30-37(34,35)14-26)21(32)9-15-3-2-4-20(22(15)29)16-7-17(27)10-18(28)8-16/h2-4,7-8,10,19,21,23,30H,5-6,9,11-14H2,1H3/t21-,23+/m0/s1
• InChIKey: USDKBVQKZVLXPC-JTHBVZDNSA-N
• XLogP: 3.44
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	3.44
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-(3-methoxyazetidine-1-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-(3-methoxyazetidine-1-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide (CID 169036607) is N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(3-methoxyazetidine-1-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-(3-methoxyazetidine-1-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-(3-methoxyazetidine-1-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide is COC1CN(C(=O)N2CC3(CC3)[C@H](NS(=O)(=O)CF)[C@@H]2Cc2cccc(-c3cc(F)cc(F)c3)c2F)C1.

What is the InChIKey of N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(3-methoxyazetidine-1-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide?

The InChIKey is USDKBVQKZVLXPC-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H27F4N3O4S/c1-36-19-11-31(12-19)24(33)32-13-25(5-6-25)23(30-37(34,35)14-26)21(32)9-15-3-2-4-20(22(15)29)16-7-17(27)10-18(28)8-16/h2-4,7-8,10,19,21,23,30H,5-6,9,11-14H2,1H3/t21-,23+/m0/s1.

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

N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(3-methoxyazetidine-1-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide has a molecular weight of 541.57 g/mol, XLogP of 3.44, 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-(3-methoxyazetidine-1-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide is sourced from PubChem (CID 169036607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).