3-[5-fluoro-7-[1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H30FN5O3 — CID 169310158

About 3-[5-fluoro-7-[1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-7-[1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310158) has the molecular formula C30H30FN5O3 and a molecular weight of 527.60 g/mol. Its IUPAC name is 3-[5-fluoro-7-[1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-7-[1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169310158
• Molecular Formula: C30H30FN5O3
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.23
• IUPAC Name: 3-[5-fluoro-7-[1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1ccnc(-c2cc(CN3CCC(c4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)ccn2)c1
• InChI: InChI=1S/C30H30FN5O3/c1-18-4-8-32-25(12-18)26-13-19(5-9-33-26)16-35-10-6-20(7-11-35)22-14-21(31)15-23-24(22)17-36(30(23)39)27-2-3-28(37)34-29(27)38/h4-5,8-9,12-15,20,27H,2-3,6-7,10-11,16-17H2,1H3,(H,34,37,38)
• InChIKey: MXIACJJAMGQHQV-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	3.73
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-[5-fluoro-7-[1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-7-[1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310158) is 3-[5-fluoro-7-[1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-fluoro-7-[1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-7-[1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1ccnc(-c2cc(CN3CCC(c4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)ccn2)c1.

What is the InChIKey of 3-[5-fluoro-7-[1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MXIACJJAMGQHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O3/c1-18-4-8-32-25(12-18)26-13-19(5-9-33-26)16-35-10-6-20(7-11-35)22-14-21(31)15-23-24(22)17-36(30(23)39)27-2-3-28(37)34-29(27)38/h4-5,8-9,12-15,20,27H,2-3,6-7,10-11,16-17H2,1H3,(H,34,37,38).

What are the key properties of 3-[5-fluoro-7-[1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-fluoro-7-[1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 527.60 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-7-[1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).