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

C44H47F3N10O5S — CID 176903397

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

N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide (PubChem CID 176903397) has the molecular formula C44H47F3N10O5S and a molecular weight of 884.99 g/mol. Its IUPAC name is N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide
• PubChem CID: 176903397
• Molecular Formula: C44H47F3N10O5S
• Molecular Weight: 884.99 g/mol
• Exact Mass: 884.34
• IUPAC Name: N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide
• SMILES: C[C@@H]1CN(CCOc2ccc(N3C(S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2C2CC2)C[C@H](C)N1CC(=O)Nc1cc(C#N)cc(NC2CCC(=O)NC2=O)c1
• InChI: InChI=1S/C44H47F3N10O5S/c1-25-22-54(23-26(2)55(25)24-39(59)52-30-15-27(19-48)14-29(16-30)51-35-7-9-38(58)53-40(35)60)12-13-62-37-8-6-31(17-33(37)28-4-5-28)57-42(63)56(41(61)43(57)10-3-11-43)32-18-34(44(45,46)47)36(20-49)50-21-32/h6,8,14-18,21,25-26,28,35,42,51,63H,3-5,7,9-13,22-24H2,1-2H3,(H,52,59)(H,53,58,60)/t25-,26+,35?,42?
• InChIKey: DRPRWGATTVOIGF-BOEFUDICSA-N
• XLogP: 5.34
• TPSA: 187.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.99
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide (CID 176903397) is N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide.

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

The canonical SMILES for N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide is C[C@@H]1CN(CCOc2ccc(N3C(S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2C2CC2)C[C@H](C)N1CC(=O)Nc1cc(C#N)cc(NC2CCC(=O)NC2=O)c1.

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

The InChIKey is DRPRWGATTVOIGF-BOEFUDICSA-N. The full InChI is InChI=1S/C44H47F3N10O5S/c1-25-22-54(23-26(2)55(25)24-39(59)52-30-15-27(19-48)14-29(16-30)51-35-7-9-38(58)53-40(35)60)12-13-62-37-8-6-31(17-33(37)28-4-5-28)57-42(63)56(41(61)43(57)10-3-11-43)32-18-34(44(45,46)47)36(20-49)50-21-32/h6,8,14-18,21,25-26,28,35,42,51,63H,3-5,7,9-13,22-24H2,1-2H3,(H,52,59)(H,53,58,60)/t25-,26+,35?,42?.

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

N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide has a molecular weight of 884.99 g/mol, XLogP of 5.34, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide is sourced from PubChem (CID 176903397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).