5-[5-[4-[2-[(3S,5R)-4-[3-[5-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3-propan-2-ylphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C45H49F4N7O5S — CID 159324958

About 5-[5-[4-[2-[(3S,5R)-4-[3-[5-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3-propan-2-ylphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[5-[4-[2-[(3S,5R)-4-[3-[5-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3-propan-2-ylphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 159324958) has the molecular formula C45H49F4N7O5S and a molecular weight of 875.99 g/mol. Its IUPAC name is 5-[5-[4-[2-[(3S,5R)-4-[3-[5-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3-propan-2-ylphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[4-[2-[(3S,5R)-4-[3-[5-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3-propan-2-ylphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 159324958
• Molecular Formula: C45H49F4N7O5S
• Molecular Weight: 875.99 g/mol
• Exact Mass: 875.35
• IUPAC Name: 5-[5-[4-[2-[(3S,5R)-4-[3-[5-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3-propan-2-ylphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: CC(C)c1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)ccc1OCCN1C[C@@H](C)N(CC(=O)Cc2cc(CC3CCC(=O)NC3=O)ccc2F)[C@@H](C)C1
• InChI: InChI=1S/C45H49F4N7O5S/c1-26(2)35-19-32(56-43(62)55(42(60)44(56)12-5-13-44)33-20-36(45(47,48)49)38(21-50)51-22-33)8-10-39(35)61-15-14-53-23-27(3)54(28(4)24-53)25-34(57)18-31-17-29(6-9-37(31)46)16-30-7-11-40(58)52-41(30)59/h6,8-10,17,19-20,22,26-28,30H,5,7,11-16,18,23-25H2,1-4H3,(H,52,58,59)/t27-,28+,30?
• InChIKey: LEFXYHWEMJDYJK-SCPSXFHPSA-N
• XLogP: 6.48
• TPSA: 139.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.99
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[2-[(3S,5R)-4-[3-[5-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3-propan-2-ylphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 5-[5-[4-[2-[(3S,5R)-4-[3-[5-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3-propan-2-ylphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 159324958) is 5-[5-[4-[2-[(3S,5R)-4-[3-[5-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3-propan-2-ylphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

What is the SMILES notation for 5-[5-[4-[2-[(3S,5R)-4-[3-[5-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3-propan-2-ylphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 5-[5-[4-[2-[(3S,5R)-4-[3-[5-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3-propan-2-ylphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is CC(C)c1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)ccc1OCCN1C[C@@H](C)N(CC(=O)Cc2cc(CC3CCC(=O)NC3=O)ccc2F)[C@@H](C)C1.

What is the InChIKey of 5-[5-[4-[2-[(3S,5R)-4-[3-[5-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3-propan-2-ylphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The InChIKey is LEFXYHWEMJDYJK-SCPSXFHPSA-N. The full InChI is InChI=1S/C45H49F4N7O5S/c1-26(2)35-19-32(56-43(62)55(42(60)44(56)12-5-13-44)33-20-36(45(47,48)49)38(21-50)51-22-33)8-10-39(35)61-15-14-53-23-27(3)54(28(4)24-53)25-34(57)18-31-17-29(6-9-37(31)46)16-30-7-11-40(58)52-41(30)59/h6,8-10,17,19-20,22,26-28,30H,5,7,11-16,18,23-25H2,1-4H3,(H,52,58,59)/t27-,28+,30?.

What are the key properties of 5-[5-[4-[2-[(3S,5R)-4-[3-[5-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3-propan-2-ylphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

5-[5-[4-[2-[(3S,5R)-4-[3-[5-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3-propan-2-ylphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 875.99 g/mol, XLogP of 6.48, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-[2-[(3S,5R)-4-[3-[5-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3-propan-2-ylphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 159324958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).