3-[5-fluoro-6-[1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H32FN5O3 — CID 169310417

About 3-[5-fluoro-6-[1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-6-[1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310417) has the molecular formula C26H32FN5O3 and a molecular weight of 481.57 g/mol. Its IUPAC name is 3-[5-fluoro-6-[1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-6-[1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169310417
• Molecular Formula: C26H32FN5O3
• Molecular Weight: 481.57 g/mol
• Exact Mass: 481.25
• IUPAC Name: 3-[5-fluoro-6-[1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)Cn1cc(CN2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cn1
• InChI: InChI=1S/C26H32FN5O3/c1-16(2)12-31-14-17(11-28-31)13-30-7-5-18(6-8-30)20-9-19-15-32(26(35)21(19)10-22(20)27)23-3-4-24(33)29-25(23)34/h9-11,14,16,18,23H,3-8,12-13,15H2,1-2H3,(H,29,33,34)
• InChIKey: QUUULRDHSHWPMI-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.57
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-6-[1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-6-[1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310417) is 3-[5-fluoro-6-[1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-fluoro-6-[1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-6-[1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)Cn1cc(CN2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cn1.

What is the InChIKey of 3-[5-fluoro-6-[1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QUUULRDHSHWPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O3/c1-16(2)12-31-14-17(11-28-31)13-30-7-5-18(6-8-30)20-9-19-15-32(26(35)21(19)10-22(20)27)23-3-4-24(33)29-25(23)34/h9-11,14,16,18,23H,3-8,12-13,15H2,1-2H3,(H,29,33,34).

What are the key properties of 3-[5-fluoro-6-[1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-fluoro-6-[1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 481.57 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-6-[1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).