ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C25H33ClFN3O3 — CID 153328521

About ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 153328521) has the molecular formula C25H33ClFN3O3 and a molecular weight of 478.01 g/mol. Its IUPAC name is ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 153328521
• Molecular Formula: C25H33ClFN3O3
• Molecular Weight: 478.01 g/mol
• Exact Mass: 477.22
• IUPAC Name: ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(Cl)ncc(-c2cncc(F)c2)c1N1CCC(C)(C)CC1
• InChI: InChI=1S/C25H33ClFN3O3/c1-7-32-23(31)21(33-24(2,3)4)19-20(30-10-8-25(5,6)9-11-30)18(15-29-22(19)26)16-12-17(27)14-28-13-16/h12-15,21H,7-11H2,1-6H3/t21-/m0/s1
• InChIKey: ZEDCVGUXVYQZIS-NRFANRHFSA-N
• XLogP: 5.98
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.01
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 153328521) is ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(Cl)ncc(-c2cncc(F)c2)c1N1CCC(C)(C)CC1.

What is the InChIKey of ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is ZEDCVGUXVYQZIS-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33ClFN3O3/c1-7-32-23(31)21(33-24(2,3)4)19-20(30-10-8-25(5,6)9-11-30)18(15-29-22(19)26)16-12-17(27)14-28-13-16/h12-15,21H,7-11H2,1-6H3/t21-/m0/s1.

What are the key properties of ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 478.01 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 153328521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).