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

C25H22F5N3O4S — CID 177090590

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

N-[(6S,7S)-5-[(2R)-2-cyanooxetane-2-carbonyl]-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]-1,1-difluoromethanesulfonamide (PubChem CID 177090590) has the molecular formula C25H22F5N3O4S and a molecular weight of 555.53 g/mol. Its IUPAC name is N-[(6S,7S)-5-[(2R)-2-cyanooxetane-2-carbonyl]-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]-1,1-difluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[(6S,7S)-5-[(2R)-2-cyanooxetane-2-carbonyl]-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]-1,1-difluoromethanesulfonamide
• PubChem CID: 177090590
• Molecular Formula: C25H22F5N3O4S
• Molecular Weight: 555.53 g/mol
• Exact Mass: 555.13
• IUPAC Name: N-[(6S,7S)-5-[(2R)-2-cyanooxetane-2-carbonyl]-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]-1,1-difluoromethanesulfonamide
• SMILES: N#C[C@@]1(C(=O)N2CC3(CC3)[C@H](NS(=O)(=O)C(F)F)[C@@H]2Cc2cccc(-c3cc(F)cc(F)c3)c2F)CCO1
• InChI: InChI=1S/C25H22F5N3O4S/c26-16-8-15(9-17(27)11-16)18-3-1-2-14(20(18)28)10-19-21(32-38(35,36)23(29)30)24(4-5-24)13-33(19)22(34)25(12-31)6-7-37-25/h1-3,8-9,11,19,21,23,32H,4-7,10,13H2/t19-,21+,25+/m0/s1
• InChIKey: VTTNADRRDHCDIT-PIBDYAPNSA-N
• XLogP: 3.50
• TPSA: 99.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.53
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(6S,7S)-5-[(2R)-2-cyanooxetane-2-carbonyl]-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]-1,1-difluoromethanesulfonamide?

The IUPAC name of N-[(6S,7S)-5-[(2R)-2-cyanooxetane-2-carbonyl]-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]-1,1-difluoromethanesulfonamide (CID 177090590) is N-[(6S,7S)-5-[(2R)-2-cyanooxetane-2-carbonyl]-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]-1,1-difluoromethanesulfonamide.

What is the SMILES notation for N-[(6S,7S)-5-[(2R)-2-cyanooxetane-2-carbonyl]-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]-1,1-difluoromethanesulfonamide?

The canonical SMILES for N-[(6S,7S)-5-[(2R)-2-cyanooxetane-2-carbonyl]-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]-1,1-difluoromethanesulfonamide is N#C[C@@]1(C(=O)N2CC3(CC3)[C@H](NS(=O)(=O)C(F)F)[C@@H]2Cc2cccc(-c3cc(F)cc(F)c3)c2F)CCO1.

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

The InChIKey is VTTNADRRDHCDIT-PIBDYAPNSA-N. The full InChI is InChI=1S/C25H22F5N3O4S/c26-16-8-15(9-17(27)11-16)18-3-1-2-14(20(18)28)10-19-21(32-38(35,36)23(29)30)24(4-5-24)13-33(19)22(34)25(12-31)6-7-37-25/h1-3,8-9,11,19,21,23,32H,4-7,10,13H2/t19-,21+,25+/m0/s1.

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

N-[(6S,7S)-5-[(2R)-2-cyanooxetane-2-carbonyl]-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]-1,1-difluoromethanesulfonamide has a molecular weight of 555.53 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S,7S)-5-[(2R)-2-cyanooxetane-2-carbonyl]-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 177090590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).