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

C28H33FN4O4 — CID 170649515

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

(3S)-3-[(1R)-7-fluoro-6-[4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170649515) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is (3S)-3-[(1R)-7-fluoro-6-[4-[[4-(2-hydroxypropan-2-yl)piperidin-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-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170649515
• Molecular Formula: C28H33FN4O4
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.25
• IUPAC Name: (3S)-3-[(1R)-7-fluoro-6-[4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1c2c(ccc(-c3cc(CN4CCC(C(C)(C)O)CC4)ccn3)c2F)C(=O)N1[C@H]1CCC(=O)NC1=O
• InChI: InChI=1S/C28H33FN4O4/c1-16-24-20(27(36)33(16)22-6-7-23(34)31-26(22)35)5-4-19(25(24)29)21-14-17(8-11-30-21)15-32-12-9-18(10-13-32)28(2,3)37/h4-5,8,11,14,16,18,22,37H,6-7,9-10,12-13,15H2,1-3H3,(H,31,34,35)/t16-,22+/m1/s1
• InChIKey: NORXMNJUCQCHRU-ZHRRBRCNSA-N
• XLogP: 3.19
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	3.19
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-[[4-(2-hydroxypropan-2-yl)piperidin-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-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170649515) is (3S)-3-[(1R)-7-fluoro-6-[4-[[4-(2-hydroxypropan-2-yl)piperidin-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-[[4-(2-hydroxypropan-2-yl)piperidin-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-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1c2c(ccc(-c3cc(CN4CCC(C(C)(C)O)CC4)ccn3)c2F)C(=O)N1[C@H]1CCC(=O)NC1=O.

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

The InChIKey is NORXMNJUCQCHRU-ZHRRBRCNSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-16-24-20(27(36)33(16)22-6-7-23(34)31-26(22)35)5-4-19(25(24)29)21-14-17(8-11-30-21)15-32-12-9-18(10-13-32)28(2,3)37/h4-5,8,11,14,16,18,22,37H,6-7,9-10,12-13,15H2,1-3H3,(H,31,34,35)/t16-,22+/m1/s1.

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

(3S)-3-[(1R)-7-fluoro-6-[4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 508.59 g/mol, XLogP of 3.19, 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-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170649515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).