1-[[7-bromo-4-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione

C22H21BrF3N5O3 — CID 59840831

About 1-[[7-bromo-4-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione

1-[[7-bromo-4-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 59840831) has the molecular formula C22H21BrF3N5O3 and a molecular weight of 540.34 g/mol. Its IUPAC name is 1-[[7-bromo-4-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[[7-bromo-4-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione
• PubChem CID: 59840831
• Molecular Formula: C22H21BrF3N5O3
• Molecular Weight: 540.34 g/mol
• Exact Mass: 539.08
• IUPAC Name: 1-[[7-bromo-4-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione
• SMILES: CC1=C(C)C(=O)N(Nc2cc(CN3CCN(C(=O)C(F)(F)F)CC3)c3ccc(Br)cc3n2)C1=O
• InChI: InChI=1S/C22H21BrF3N5O3/c1-12-13(2)20(33)31(19(12)32)28-18-9-14(16-4-3-15(23)10-17(16)27-18)11-29-5-7-30(8-6-29)21(34)22(24,25)26/h3-4,9-10H,5-8,11H2,1-2H3,(H,27,28)
• InChIKey: AEQHJDOUAPGEHJ-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.34
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[7-bromo-4-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione?

The IUPAC name of 1-[[7-bromo-4-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione (CID 59840831) is 1-[[7-bromo-4-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione.

What is the SMILES notation for 1-[[7-bromo-4-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione?

The canonical SMILES for 1-[[7-bromo-4-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(Nc2cc(CN3CCN(C(=O)C(F)(F)F)CC3)c3ccc(Br)cc3n2)C1=O.

What is the InChIKey of 1-[[7-bromo-4-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione?

The InChIKey is AEQHJDOUAPGEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF3N5O3/c1-12-13(2)20(33)31(19(12)32)28-18-9-14(16-4-3-15(23)10-17(16)27-18)11-29-5-7-30(8-6-29)21(34)22(24,25)26/h3-4,9-10H,5-8,11H2,1-2H3,(H,27,28).

What are the key properties of 1-[[7-bromo-4-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione?

1-[[7-bromo-4-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 540.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-bromo-4-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 59840831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).