5-[4-[[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid

C56H62ClF3N13O8P — CID 175549322

About 5-[4-[[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid

5-[4-[[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid (PubChem CID 175549322) has the molecular formula C56H62ClF3N13O8P and a molecular weight of 1168.62 g/mol. Its IUPAC name is 5-[4-[[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[4-[[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 175549322
• Molecular Formula: C56H62ClF3N13O8P
• Molecular Weight: 1168.62 g/mol
• Exact Mass: 1167.42
• IUPAC Name: 5-[4-[[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(N2CCC(C3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C54H61ClN13O6P.C2HF3O2/c1-64-31-35(28-59-64)38-26-43(61-54-58-29-40(55)50(63-54)60-42-8-7-41-48(57-18-17-56-41)49(42)75(3,4)73)46(74-2)27-45(38)67-23-15-34(16-24-67)33-13-19-65(20-14-33)30-32-11-21-66(22-12-32)36-5-6-37-39(25-36)53(72)68(52(37)71)44-9-10-47(69)62-51(44)70;3-2(4,5)1(6)7/h5-8,17-18,25-29,31-34,44H,9-16,19-24,30H2,1-4H3,(H,62,69,70)(H2,58,60,61,63);(H,6,7)
• InChIKey: PFBUOVAUPMHSAA-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 250.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.62
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[4-[[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid (CID 175549322) is 5-[4-[[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[4-[[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[4-[[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid is COc1cc(N2CCC(C3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[4-[[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?

The InChIKey is PFBUOVAUPMHSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61ClN13O6P.C2HF3O2/c1-64-31-35(28-59-64)38-26-43(61-54-58-29-40(55)50(63-54)60-42-8-7-41-48(57-18-17-56-41)49(42)75(3,4)73)46(74-2)27-45(38)67-23-15-34(16-24-67)33-13-19-65(20-14-33)30-32-11-21-66(22-12-32)36-5-6-37-39(25-36)53(72)68(52(37)71)44-9-10-47(69)62-51(44)70;3-2(4,5)1(6)7/h5-8,17-18,25-29,31-34,44H,9-16,19-24,30H2,1-4H3,(H,62,69,70)(H2,58,60,61,63);(H,6,7).

What are the key properties of 5-[4-[[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?

5-[4-[[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid has a molecular weight of 1168.62 g/mol, XLogP of 8.10, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175549322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).