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

C49H52ClF3N8O6 — CID 175725762

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

3-chloro-5-[2-[4-[[2-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175725762) has the molecular formula C49H52ClF3N8O6 and a molecular weight of 941.45 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[2-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-chloro-5-[2-[4-[[2-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 175725762
• Molecular Formula: C49H52ClF3N8O6
• Molecular Weight: 941.45 g/mol
• Exact Mass: 940.37
• IUPAC Name: 3-chloro-5-[2-[4-[[2-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C4CC5(CCN(c6nccc(COc7ccc(C(C)(C)c8cc(Cl)cc(C#N)c8)cc7)n6)CC5)C4)CC3)cc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C47H51ClN8O4.C2HF3O2/c1-46(2,34-22-30(28-49)23-35(48)25-34)33-5-7-38(8-6-33)60-29-36-12-17-50-44(51-36)55-20-15-47(16-21-55)26-37(27-47)54-18-13-31(14-19-54)32-4-9-39-41(24-32)53(3)45(59)56(39)40-10-11-42(57)52-43(40)58;3-2(4,5)1(6)7/h4-9,12,17,22-25,31,37,40H,10-11,13-16,18-21,26-27,29H2,1-3H3,(H,52,57,58);(H,6,7)
• InChIKey: KKPGAMLNSHBZFB-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 175.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.45
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 3-chloro-5-[2-[4-[[2-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 175725762) is 3-chloro-5-[2-[4-[[2-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-chloro-5-[2-[4-[[2-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C4CC5(CCN(c6nccc(COc7ccc(C(C)(C)c8cc(Cl)cc(C#N)c8)cc7)n6)CC5)C4)CC3)cc21.O=C(O)C(F)(F)F.

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

The InChIKey is KKPGAMLNSHBZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51ClN8O4.C2HF3O2/c1-46(2,34-22-30(28-49)23-35(48)25-34)33-5-7-38(8-6-33)60-29-36-12-17-50-44(51-36)55-20-15-47(16-21-55)26-37(27-47)54-18-13-31(14-19-54)32-4-9-39-41(24-32)53(3)45(59)56(39)40-10-11-42(57)52-43(40)58;3-2(4,5)1(6)7/h4-9,12,17,22-25,31,37,40H,10-11,13-16,18-21,26-27,29H2,1-3H3,(H,52,57,58);(H,6,7).

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

3-chloro-5-[2-[4-[[2-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 941.45 g/mol, XLogP of 7.80, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[2-[4-[[2-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175725762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).