2-[(1R,2R)-6-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide

C41H42F3N9O5S — CID 174032778

About 2-[(1R,2R)-6-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide

2-[(1R,2R)-6-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide (PubChem CID 174032778) has the molecular formula C41H42F3N9O5S and a molecular weight of 829.91 g/mol. Its IUPAC name is 2-[(1R,2R)-6-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,2R)-6-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
• PubChem CID: 174032778
• Molecular Formula: C41H42F3N9O5S
• Molecular Weight: 829.91 g/mol
• Exact Mass: 829.30
• IUPAC Name: 2-[(1R,2R)-6-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
• SMILES: CCc1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)ccc1OCCN1C2CN(CC(=O)Nc3cccc(NC4CCC(=O)NC4=O)c3)[C@H](C)[C@H]21
• InChI: InChI=1S/C41H42F3N9O5S/c1-3-24-16-27(53-39(59)52(38(57)40(53)12-5-13-40)28-18-29(41(42,43)44)31(19-45)46-20-28)8-10-33(24)58-15-14-51-32-21-50(23(2)36(32)51)22-35(55)48-26-7-4-6-25(17-26)47-30-9-11-34(54)49-37(30)56/h4,6-8,10,16-18,20,23,30,32,36,47H,3,5,9,11-15,21-22H2,1-2H3,(H,48,55)(H,49,54,56)/t23-,30?,32?,36-,51?/m1/s1
• InChIKey: FLABIKYMAHBMRK-LXPMCFTKSA-N
• XLogP: 4.59
• TPSA: 163.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.91
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-6-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The IUPAC name of 2-[(1R,2R)-6-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide (CID 174032778) is 2-[(1R,2R)-6-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide.

What is the SMILES notation for 2-[(1R,2R)-6-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The canonical SMILES for 2-[(1R,2R)-6-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide is CCc1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)ccc1OCCN1C2CN(CC(=O)Nc3cccc(NC4CCC(=O)NC4=O)c3)[C@H](C)[C@H]21.

What is the InChIKey of 2-[(1R,2R)-6-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The InChIKey is FLABIKYMAHBMRK-LXPMCFTKSA-N. The full InChI is InChI=1S/C41H42F3N9O5S/c1-3-24-16-27(53-39(59)52(38(57)40(53)12-5-13-40)28-18-29(41(42,43)44)31(19-45)46-20-28)8-10-33(24)58-15-14-51-32-21-50(23(2)36(32)51)22-35(55)48-26-7-4-6-25(17-26)47-30-9-11-34(54)49-37(30)56/h4,6-8,10,16-18,20,23,30,32,36,47H,3,5,9,11-15,21-22H2,1-2H3,(H,48,55)(H,49,54,56)/t23-,30?,32?,36-,51?/m1/s1.

What are the key properties of 2-[(1R,2R)-6-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

2-[(1R,2R)-6-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide has a molecular weight of 829.91 g/mol, XLogP of 4.59, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R)-6-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide is sourced from PubChem (CID 174032778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).