4-[5-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C27H32F2N6O4 — CID 138694659

About 4-[5-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[5-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 138694659) has the molecular formula C27H32F2N6O4 and a molecular weight of 542.59 g/mol. Its IUPAC name is 4-[5-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[5-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 138694659
• Molecular Formula: C27H32F2N6O4
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.25
• IUPAC Name: 4-[5-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1cn(C2CCN(CCCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)nc1C(F)F
• InChI: InChI=1S/C27H32F2N6O4/c28-24(29)23-19(30)15-34(32-23)17-10-13-33(14-11-17)12-3-1-2-5-16-6-4-7-18-22(16)27(39)35(26(18)38)20-8-9-21(36)31-25(20)37/h4,6-7,15,17,20,24H,1-3,5,8-14,30H2,(H,31,36,37)
• InChIKey: BJPQZIAZGJBMJV-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 130.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 4-[5-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[5-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 138694659) is 4-[5-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[5-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[5-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1cn(C2CCN(CCCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)nc1C(F)F.

What is the InChIKey of 4-[5-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is BJPQZIAZGJBMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O4/c28-24(29)23-19(30)15-34(32-23)17-10-13-33(14-11-17)12-3-1-2-5-16-6-4-7-18-22(16)27(39)35(26(18)38)20-8-9-21(36)31-25(20)37/h4,6-7,15,17,20,24H,1-3,5,8-14,30H2,(H,31,36,37).

What are the key properties of 4-[5-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[5-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 542.59 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 138694659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).