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

C23H25ClFN5O3 — CID 169310178

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

3-[6-[1-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310178) has the molecular formula C23H25ClFN5O3 and a molecular weight of 473.94 g/mol. Its IUPAC name is 3-[6-[1-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169310178
• Molecular Formula: C23H25ClFN5O3
• Molecular Weight: 473.94 g/mol
• Exact Mass: 473.16
• IUPAC Name: 3-[6-[1-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1cc(Cl)c(CN2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)n1
• InChI: InChI=1S/C23H25ClFN5O3/c1-28-11-17(24)19(27-28)12-29-6-4-13(5-7-29)15-8-14-10-30(23(33)16(14)9-18(15)25)20-2-3-21(31)26-22(20)32/h8-9,11,13,20H,2-7,10,12H2,1H3,(H,26,31,32)
• InChIKey: YGTXSHXEJKJKNV-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.94
LogP ≤ 5	2.35
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-[6-[1-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310178) is 3-[6-[1-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[1-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1cc(Cl)c(CN2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)n1.

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

The InChIKey is YGTXSHXEJKJKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O3/c1-28-11-17(24)19(27-28)12-29-6-4-13(5-7-29)15-8-14-10-30(23(33)16(14)9-18(15)25)20-2-3-21(31)26-22(20)32/h8-9,11,13,20H,2-7,10,12H2,1H3,(H,26,31,32).

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

3-[6-[1-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 473.94 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).