3-[7-fluoro-6-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H25FN4O4 — CID 174189169

About 3-[7-fluoro-6-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-fluoro-6-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174189169) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is 3-[7-fluoro-6-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-fluoro-6-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 174189169
• Molecular Formula: C24H25FN4O4
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.19
• IUPAC Name: 3-[7-fluoro-6-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1c2c(ccc(-c3cc(CN4CCC(O)C4)ccn3)c2F)C(=O)N1C1CCC(=O)NC1=O
• InChI: InChI=1S/C24H25FN4O4/c1-13-21-17(24(33)29(13)19-4-5-20(31)27-23(19)32)3-2-16(22(21)25)18-10-14(6-8-26-18)11-28-9-7-15(30)12-28/h2-3,6,8,10,13,15,19,30H,4-5,7,9,11-12H2,1H3,(H,27,31,32)
• InChIKey: VEMRIEUHRZOYOM-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
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-[7-fluoro-6-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-fluoro-6-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174189169) is 3-[7-fluoro-6-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-fluoro-6-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-fluoro-6-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1c2c(ccc(-c3cc(CN4CCC(O)C4)ccn3)c2F)C(=O)N1C1CCC(=O)NC1=O.

What is the InChIKey of 3-[7-fluoro-6-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is VEMRIEUHRZOYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4/c1-13-21-17(24(33)29(13)19-4-5-20(31)27-23(19)32)3-2-16(22(21)25)18-10-14(6-8-26-18)11-28-9-7-15(30)12-28/h2-3,6,8,10,13,15,19,30H,4-5,7,9,11-12H2,1H3,(H,27,31,32).

What are the key properties of 3-[7-fluoro-6-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-fluoro-6-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 452.49 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-fluoro-6-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174189169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).