4-[[1-[1-(2,2-difluoroacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C24H24F2N6O5 — CID 155469709

About 4-[[1-[1-(2,2-difluoroacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[1-[1-(2,2-difluoroacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155469709) has the molecular formula C24H24F2N6O5 and a molecular weight of 514.49 g/mol. Its IUPAC name is 4-[[1-[1-(2,2-difluoroacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[1-[1-(2,2-difluoroacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 155469709
• Molecular Formula: C24H24F2N6O5
• Molecular Weight: 514.49 g/mol
• Exact Mass: 514.18
• IUPAC Name: 4-[[1-[1-(2,2-difluoroacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C(F)F)CC5)c4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C24H24F2N6O5/c25-20(26)24(37)30-8-6-14(7-9-30)31-12-13(11-28-31)10-27-16-3-1-2-15-19(16)23(36)32(22(15)35)17-4-5-18(33)29-21(17)34/h1-3,11-12,14,17,20,27H,4-10H2,(H,29,33,34)
• InChIKey: DZEGBUMOIANKBW-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 133.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.49
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-(2,2-difluoroacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[1-[1-(2,2-difluoroacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 155469709) is 4-[[1-[1-(2,2-difluoroacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[1-[1-(2,2-difluoroacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[1-[1-(2,2-difluoroacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C(F)F)CC5)c4)c3C2=O)C(=O)N1.

What is the InChIKey of 4-[[1-[1-(2,2-difluoroacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is DZEGBUMOIANKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O5/c25-20(26)24(37)30-8-6-14(7-9-30)31-12-13(11-28-31)10-27-16-3-1-2-15-19(16)23(36)32(22(15)35)17-4-5-18(33)29-21(17)34/h1-3,11-12,14,17,20,27H,4-10H2,(H,29,33,34).

What are the key properties of 4-[[1-[1-(2,2-difluoroacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[1-[1-(2,2-difluoroacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 514.49 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[1-(2,2-difluoroacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155469709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).