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

C30H29FN4O4 — CID 174189142

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

(3S)-3-[(1R)-7-fluoro-6-[4-[[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174189142) has the molecular formula C30H29FN4O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is (3S)-3-[(1R)-7-fluoro-6-[4-[[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[(1R)-7-fluoro-6-[4-[[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 174189142
• Molecular Formula: C30H29FN4O4
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.22
• IUPAC Name: (3S)-3-[(1R)-7-fluoro-6-[4-[[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1c2c(ccc(-c3cc(CN4CC[C@](O)(c5ccccc5)C4)ccn3)c2F)C(=O)N1[C@H]1CCC(=O)NC1=O
• InChI: InChI=1S/C30H29FN4O4/c1-18-26-22(29(38)35(18)24-9-10-25(36)33-28(24)37)8-7-21(27(26)31)23-15-19(11-13-32-23)16-34-14-12-30(39,17-34)20-5-3-2-4-6-20/h2-8,11,13,15,18,24,39H,9-10,12,14,16-17H2,1H3,(H,33,36,37)/t18-,24+,30-/m1/s1
• InChIKey: ZIHLELGPSPVXEG-PZURVXRCSA-N
• XLogP: 3.30
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	3.30
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 (3S)-3-[(1R)-7-fluoro-6-[4-[[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[(1R)-7-fluoro-6-[4-[[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174189142) is (3S)-3-[(1R)-7-fluoro-6-[4-[[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for (3S)-3-[(1R)-7-fluoro-6-[4-[[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1c2c(ccc(-c3cc(CN4CC[C@](O)(c5ccccc5)C4)ccn3)c2F)C(=O)N1[C@H]1CCC(=O)NC1=O.

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

The InChIKey is ZIHLELGPSPVXEG-PZURVXRCSA-N. The full InChI is InChI=1S/C30H29FN4O4/c1-18-26-22(29(38)35(18)24-9-10-25(36)33-28(24)37)8-7-21(27(26)31)23-15-19(11-13-32-23)16-34-14-12-30(39,17-34)20-5-3-2-4-6-20/h2-8,11,13,15,18,24,39H,9-10,12,14,16-17H2,1H3,(H,33,36,37)/t18-,24+,30-/m1/s1.

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

(3S)-3-[(1R)-7-fluoro-6-[4-[[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 528.58 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(1R)-7-fluoro-6-[4-[[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174189142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).