3-chloro-5-[2-[4-[[2-[7-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile;2,2,2-trifluoroacetic acid

C51H56ClF3N8O7 — CID 175725685

About 3-chloro-5-[2-[4-[[2-[7-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile;2,2,2-trifluoroacetic acid

3-chloro-5-[2-[4-[[2-[7-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175725685) has the molecular formula C51H56ClF3N8O7 and a molecular weight of 985.50 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[2-[7-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-chloro-5-[2-[4-[[2-[7-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 175725685
• Molecular Formula: C51H56ClF3N8O7
• Molecular Weight: 985.50 g/mol
• Exact Mass: 984.39
• IUPAC Name: 3-chloro-5-[2-[4-[[2-[7-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile;2,2,2-trifluoroacetic acid
• SMILES: CCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CC5(CCC(N6CCC(c7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)C4)n3)cc2)cc1C#N.O=C(O)C(F)(F)F
• InChI: InChI=1S/C49H55ClN8O5.C2HF3O2/c1-5-62-44-33(27-51)24-35(26-39(44)50)48(2,3)34-7-9-38(10-8-34)63-28-36-16-21-52-46(53-36)57-29-49(30-57)19-14-37(15-20-49)56-22-17-31(18-23-56)32-6-11-40-42(25-32)55(4)47(61)58(40)41-12-13-43(59)54-45(41)60;3-2(4,5)1(6)7/h6-11,16,21,24-26,31,37,41H,5,12-15,17-20,22-23,28-30H2,1-4H3,(H,54,59,60);(H,6,7)
• InChIKey: WHLQKJSFYVBDNZ-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 184.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.50
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[4-[[2-[7-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-chloro-5-[2-[4-[[2-[7-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile;2,2,2-trifluoroacetic acid (CID 175725685) is 3-chloro-5-[2-[4-[[2-[7-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-chloro-5-[2-[4-[[2-[7-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-chloro-5-[2-[4-[[2-[7-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile;2,2,2-trifluoroacetic acid is CCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CC5(CCC(N6CCC(c7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)C4)n3)cc2)cc1C#N.O=C(O)C(F)(F)F.

What is the InChIKey of 3-chloro-5-[2-[4-[[2-[7-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is WHLQKJSFYVBDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55ClN8O5.C2HF3O2/c1-5-62-44-33(27-51)24-35(26-39(44)50)48(2,3)34-7-9-38(10-8-34)63-28-36-16-21-52-46(53-36)57-29-49(30-57)19-14-37(15-20-49)56-22-17-31(18-23-56)32-6-11-40-42(25-32)55(4)47(61)58(40)41-12-13-43(59)54-45(41)60;3-2(4,5)1(6)7/h6-11,16,21,24-26,31,37,41H,5,12-15,17-20,22-23,28-30H2,1-4H3,(H,54,59,60);(H,6,7).

What are the key properties of 3-chloro-5-[2-[4-[[2-[7-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile;2,2,2-trifluoroacetic acid?

3-chloro-5-[2-[4-[[2-[7-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 985.50 g/mol, XLogP of 8.20, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[2-[4-[[2-[7-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175725685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).