3-[6-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H24ClFN6O3 — CID 169310071

About 3-[6-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310071) has the molecular formula C22H24ClFN6O3 and a molecular weight of 474.92 g/mol. Its IUPAC name is 3-[6-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169310071
• Molecular Formula: C22H24ClFN6O3
• Molecular Weight: 474.92 g/mol
• Exact Mass: 474.16
• IUPAC Name: 3-[6-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1cc(Cl)c(CN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)n1
• InChI: InChI=1S/C22H24ClFN6O3/c1-27-11-15(23)17(26-27)12-28-4-6-29(7-5-28)19-8-13-10-30(22(33)14(13)9-16(19)24)18-2-3-20(31)25-21(18)32/h8-9,11,18H,2-7,10,12H2,1H3,(H,25,31,32)
• InChIKey: DMLORMLHXTYXGA-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 90.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.92
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	1
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 3-[6-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310071) is 3-[6-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1cc(Cl)c(CN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)n1.

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

The InChIKey is DMLORMLHXTYXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O3/c1-27-11-15(23)17(26-27)12-28-4-6-29(7-5-28)19-8-13-10-30(22(33)14(13)9-16(19)24)18-2-3-20(31)25-21(18)32/h8-9,11,18H,2-7,10,12H2,1H3,(H,25,31,32).

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

3-[6-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 474.92 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).