4-[4,4-dimethyl-3-[4-[6-[4-[1-[(2S)-3-methyl-1-[(2S)-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazol-4-yl]oxypiperidin-1-yl]-3-pyridinyl]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C54H54F3N9O4S2 — CID 176821585

About 4-[4,4-dimethyl-3-[4-[6-[4-[1-[(2S)-3-methyl-1-[(2S)-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazol-4-yl]oxypiperidin-1-yl]-3-pyridinyl]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-3-[4-[6-[4-[1-[(2S)-3-methyl-1-[(2S)-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazol-4-yl]oxypiperidin-1-yl]-3-pyridinyl]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 176821585) has the molecular formula C54H54F3N9O4S2 and a molecular weight of 1014.21 g/mol. Its IUPAC name is 4-[4,4-dimethyl-3-[4-[6-[4-[1-[(2S)-3-methyl-1-[(2S)-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazol-4-yl]oxypiperidin-1-yl]-3-pyridinyl]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4,4-dimethyl-3-[4-[6-[4-[1-[(2S)-3-methyl-1-[(2S)-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazol-4-yl]oxypiperidin-1-yl]-3-pyridinyl]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 176821585
• Molecular Formula: C54H54F3N9O4S2
• Molecular Weight: 1014.21 g/mol
• Exact Mass: 1013.37
• IUPAC Name: 4-[4,4-dimethyl-3-[4-[6-[4-[1-[(2S)-3-methyl-1-[(2S)-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazol-4-yl]oxypiperidin-1-yl]-3-pyridinyl]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)n2cc(OC3CCN(c4ccc(-c5ccc(N6C(=S)N(c7ccc(C#N)c(C(F)(F)F)c7)C(=O)C6(C)C)cc5)cn4)CC3)cn2)cc1
• InChI: InChI=1S/C54H54F3N9O4S2/c1-33(2)48(50(68)63-24-6-7-45(63)46(67)20-10-35-8-11-37(12-9-35)49-34(3)60-32-72-49)64-31-43(30-61-64)70-42-22-25-62(26-23-42)47-21-16-39(29-59-47)36-13-17-40(18-14-36)66-52(71)65(51(69)53(66,4)5)41-19-15-38(28-58)44(27-41)54(55,56)57/h8-9,11-19,21,27,29-33,42,45,48H,6-7,10,20,22-26H2,1-5H3/t45-,48-/m0/s1
• InChIKey: DWEUYMZCHILQKQ-PSCNNDFWSA-N
• XLogP: 10.62
• TPSA: 140.79 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.21
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-3-[4-[6-[4-[1-[(2S)-3-methyl-1-[(2S)-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazol-4-yl]oxypiperidin-1-yl]-3-pyridinyl]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4,4-dimethyl-3-[4-[6-[4-[1-[(2S)-3-methyl-1-[(2S)-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazol-4-yl]oxypiperidin-1-yl]-3-pyridinyl]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 176821585) is 4-[4,4-dimethyl-3-[4-[6-[4-[1-[(2S)-3-methyl-1-[(2S)-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazol-4-yl]oxypiperidin-1-yl]-3-pyridinyl]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4,4-dimethyl-3-[4-[6-[4-[1-[(2S)-3-methyl-1-[(2S)-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazol-4-yl]oxypiperidin-1-yl]-3-pyridinyl]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4,4-dimethyl-3-[4-[6-[4-[1-[(2S)-3-methyl-1-[(2S)-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazol-4-yl]oxypiperidin-1-yl]-3-pyridinyl]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)n2cc(OC3CCN(c4ccc(-c5ccc(N6C(=S)N(c7ccc(C#N)c(C(F)(F)F)c7)C(=O)C6(C)C)cc5)cn4)CC3)cn2)cc1.

What is the InChIKey of 4-[4,4-dimethyl-3-[4-[6-[4-[1-[(2S)-3-methyl-1-[(2S)-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazol-4-yl]oxypiperidin-1-yl]-3-pyridinyl]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is DWEUYMZCHILQKQ-PSCNNDFWSA-N. The full InChI is InChI=1S/C54H54F3N9O4S2/c1-33(2)48(50(68)63-24-6-7-45(63)46(67)20-10-35-8-11-37(12-9-35)49-34(3)60-32-72-49)64-31-43(30-61-64)70-42-22-25-62(26-23-42)47-21-16-39(29-59-47)36-13-17-40(18-14-36)66-52(71)65(51(69)53(66,4)5)41-19-15-38(28-58)44(27-41)54(55,56)57/h8-9,11-19,21,27,29-33,42,45,48H,6-7,10,20,22-26H2,1-5H3/t45-,48-/m0/s1.

What are the key properties of 4-[4,4-dimethyl-3-[4-[6-[4-[1-[(2S)-3-methyl-1-[(2S)-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazol-4-yl]oxypiperidin-1-yl]-3-pyridinyl]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[4,4-dimethyl-3-[4-[6-[4-[1-[(2S)-3-methyl-1-[(2S)-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazol-4-yl]oxypiperidin-1-yl]-3-pyridinyl]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 1014.21 g/mol, XLogP of 10.62, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,4-dimethyl-3-[4-[6-[4-[1-[(2S)-3-methyl-1-[(2S)-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazol-4-yl]oxypiperidin-1-yl]-3-pyridinyl]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 176821585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).