3-[1,3-dioxo-5-[3-[3-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propylamino]inden-2-yl]piperidine-2,6-dione

C33H29F3N6O4 — CID 166994419

About 3-[1,3-dioxo-5-[3-[3-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propylamino]inden-2-yl]piperidine-2,6-dione

3-[1,3-dioxo-5-[3-[3-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propylamino]inden-2-yl]piperidine-2,6-dione (PubChem CID 166994419) has the molecular formula C33H29F3N6O4 and a molecular weight of 630.63 g/mol. Its IUPAC name is 3-[1,3-dioxo-5-[3-[3-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propylamino]inden-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[1,3-dioxo-5-[3-[3-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propylamino]inden-2-yl]piperidine-2,6-dione
• PubChem CID: 166994419
• Molecular Formula: C33H29F3N6O4
• Molecular Weight: 630.63 g/mol
• Exact Mass: 630.22
• IUPAC Name: 3-[1,3-dioxo-5-[3-[3-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propylamino]inden-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(C2C(=O)c3ccc(NCCCC4CC(n5cc(-c6cnc7ccccc7n6)c(C(F)(F)F)n5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C33H29F3N6O4/c34-33(35,36)31-23(26-15-38-24-5-1-2-6-25(24)39-26)16-42(41-31)19-12-17(13-19)4-3-11-37-18-7-8-20-22(14-18)30(45)28(29(20)44)21-9-10-27(43)40-32(21)46/h1-2,5-8,14-17,19,21,28,37H,3-4,9-13H2,(H,40,43,46)
• InChIKey: QAJPBTRCJZOIHH-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 135.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.63
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dioxo-5-[3-[3-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propylamino]inden-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[1,3-dioxo-5-[3-[3-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propylamino]inden-2-yl]piperidine-2,6-dione (CID 166994419) is 3-[1,3-dioxo-5-[3-[3-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propylamino]inden-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[1,3-dioxo-5-[3-[3-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propylamino]inden-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[1,3-dioxo-5-[3-[3-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propylamino]inden-2-yl]piperidine-2,6-dione is O=C1CCC(C2C(=O)c3ccc(NCCCC4CC(n5cc(-c6cnc7ccccc7n6)c(C(F)(F)F)n5)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[1,3-dioxo-5-[3-[3-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propylamino]inden-2-yl]piperidine-2,6-dione?

The InChIKey is QAJPBTRCJZOIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N6O4/c34-33(35,36)31-23(26-15-38-24-5-1-2-6-25(24)39-26)16-42(41-31)19-12-17(13-19)4-3-11-37-18-7-8-20-22(14-18)30(45)28(29(20)44)21-9-10-27(43)40-32(21)46/h1-2,5-8,14-17,19,21,28,37H,3-4,9-13H2,(H,40,43,46).

What are the key properties of 3-[1,3-dioxo-5-[3-[3-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propylamino]inden-2-yl]piperidine-2,6-dione?

3-[1,3-dioxo-5-[3-[3-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propylamino]inden-2-yl]piperidine-2,6-dione has a molecular weight of 630.63 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,3-dioxo-5-[3-[3-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propylamino]inden-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166994419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).