1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide

C25H21FN6O4 — CID 167938886

About 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide

1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide (PubChem CID 167938886) has the molecular formula C25H21FN6O4 and a molecular weight of 488.48 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide
• PubChem CID: 167938886
• Molecular Formula: C25H21FN6O4
• Molecular Weight: 488.48 g/mol
• Exact Mass: 488.16
• IUPAC Name: 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide
• SMILES: O=C1CCC(N2Cc3ccc(-n4cc(C(=O)NC5CCc6ccc(F)cc65)nn4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C25H21FN6O4/c26-15-4-1-13-3-6-19(17(13)9-15)27-23(34)20-12-32(30-29-20)16-5-2-14-11-31(25(36)18(14)10-16)21-7-8-22(33)28-24(21)35/h1-2,4-5,9-10,12,19,21H,3,6-8,11H2,(H,27,34)(H,28,33,35)
• InChIKey: JYAWNCAQDAPIQE-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 126.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.48
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide?

The IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide (CID 167938886) is 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide.

What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide?

The canonical SMILES for 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide is O=C1CCC(N2Cc3ccc(-n4cc(C(=O)NC5CCc6ccc(F)cc65)nn4)cc3C2=O)C(=O)N1.

What is the InChIKey of 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide?

The InChIKey is JYAWNCAQDAPIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O4/c26-15-4-1-13-3-6-19(17(13)9-15)27-23(34)20-12-32(30-29-20)16-5-2-14-11-31(25(36)18(14)10-16)21-7-8-22(33)28-24(21)35/h1-2,4-5,9-10,12,19,21H,3,6-8,11H2,(H,27,34)(H,28,33,35).

What are the key properties of 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide?

1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide has a molecular weight of 488.48 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide is sourced from PubChem (CID 167938886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).