2-[(1R,4R)-5-[2-[4-[(6R)-7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide

C42H46F3N9O5S — CID 176903193

About 2-[(1R,4R)-5-[2-[4-[(6R)-7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide

2-[(1R,4R)-5-[2-[4-[(6R)-7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide (PubChem CID 176903193) has the molecular formula C42H46F3N9O5S and a molecular weight of 845.95 g/mol. Its IUPAC name is 2-[(1R,4R)-5-[2-[4-[(6R)-7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,4R)-5-[2-[4-[(6R)-7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
• PubChem CID: 176903193
• Molecular Formula: C42H46F3N9O5S
• Molecular Weight: 845.95 g/mol
• Exact Mass: 845.33
• IUPAC Name: 2-[(1R,4R)-5-[2-[4-[(6R)-7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
• SMILES: CCc1cc(N2[C@@H](S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)ccc1OCCN1C[C@H]2CC[C@@H]1CN2CC(=O)Nc1cccc(NC2CCC(=O)NC2=O)c1
• InChI: InChI=1S/C42H46F3N9O5S/c1-2-25-17-28(54-40(60)53(39(58)41(54)13-4-14-41)31-19-32(42(43,44)45)34(20-46)47-21-31)9-11-35(25)59-16-15-51-22-30-8-7-29(51)23-52(30)24-37(56)49-27-6-3-5-26(18-27)48-33-10-12-36(55)50-38(33)57/h3,5-6,9,11,17-19,21,29-30,33,40,48,60H,2,4,7-8,10,12-16,22-24H2,1H3,(H,49,56)(H,50,55,57)/t29-,30-,33?,40+/m1/s1
• InChIKey: LEZUFCBQXGNYQL-SLNLXNRHSA-N
• XLogP: 4.91
• TPSA: 163.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.95
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R)-5-[2-[4-[(6R)-7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The IUPAC name of 2-[(1R,4R)-5-[2-[4-[(6R)-7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide (CID 176903193) is 2-[(1R,4R)-5-[2-[4-[(6R)-7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide.

What is the SMILES notation for 2-[(1R,4R)-5-[2-[4-[(6R)-7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The canonical SMILES for 2-[(1R,4R)-5-[2-[4-[(6R)-7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide is CCc1cc(N2[C@@H](S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)ccc1OCCN1C[C@H]2CC[C@@H]1CN2CC(=O)Nc1cccc(NC2CCC(=O)NC2=O)c1.

What is the InChIKey of 2-[(1R,4R)-5-[2-[4-[(6R)-7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The InChIKey is LEZUFCBQXGNYQL-SLNLXNRHSA-N. The full InChI is InChI=1S/C42H46F3N9O5S/c1-2-25-17-28(54-40(60)53(39(58)41(54)13-4-14-41)31-19-32(42(43,44)45)34(20-46)47-21-31)9-11-35(25)59-16-15-51-22-30-8-7-29(51)23-52(30)24-37(56)49-27-6-3-5-26(18-27)48-33-10-12-36(55)50-38(33)57/h3,5-6,9,11,17-19,21,29-30,33,40,48,60H,2,4,7-8,10,12-16,22-24H2,1H3,(H,49,56)(H,50,55,57)/t29-,30-,33?,40+/m1/s1.

What are the key properties of 2-[(1R,4R)-5-[2-[4-[(6R)-7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

2-[(1R,4R)-5-[2-[4-[(6R)-7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide has a molecular weight of 845.95 g/mol, XLogP of 4.91, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4R)-5-[2-[4-[(6R)-7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide is sourced from PubChem (CID 176903193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).