5-[6-[3,5-dimethyl-4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C33H32F3N7O4 — CID 166994306

About 5-[6-[3,5-dimethyl-4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[6-[3,5-dimethyl-4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166994306) has the molecular formula C33H32F3N7O4 and a molecular weight of 647.66 g/mol. Its IUPAC name is 5-[6-[3,5-dimethyl-4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[6-[3,5-dimethyl-4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166994306
• Molecular Formula: C33H32F3N7O4
• Molecular Weight: 647.66 g/mol
• Exact Mass: 647.25
• IUPAC Name: 5-[6-[3,5-dimethyl-4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1nn(CCCCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c(C)c1-c1nc2ccccc2nc1C(F)(F)F
• InChI: InChI=1S/C33H32F3N7O4/c1-18-27(28-29(33(34,35)36)39-24-10-6-5-9-23(24)38-28)19(2)42(41-18)16-8-4-3-7-15-37-20-11-12-21-22(17-20)32(47)43(31(21)46)25-13-14-26(44)40-30(25)45/h5-6,9-12,17,25,37H,3-4,7-8,13-16H2,1-2H3,(H,40,44,45)
• InChIKey: ZUYOTHVGMJWSBT-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 139.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.66
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-[3,5-dimethyl-4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[6-[3,5-dimethyl-4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166994306) is 5-[6-[3,5-dimethyl-4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[6-[3,5-dimethyl-4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[6-[3,5-dimethyl-4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1nn(CCCCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c(C)c1-c1nc2ccccc2nc1C(F)(F)F.

What is the InChIKey of 5-[6-[3,5-dimethyl-4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is ZUYOTHVGMJWSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O4/c1-18-27(28-29(33(34,35)36)39-24-10-6-5-9-23(24)38-28)19(2)42(41-18)16-8-4-3-7-15-37-20-11-12-21-22(17-20)32(47)43(31(21)46)25-13-14-26(44)40-30(25)45/h5-6,9-12,17,25,37H,3-4,7-8,13-16H2,1-2H3,(H,40,44,45).

What are the key properties of 5-[6-[3,5-dimethyl-4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[6-[3,5-dimethyl-4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 647.66 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[3,5-dimethyl-4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166994306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).