ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C26H33ClFN3O4 — CID 153328523

About ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-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)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 153328523) has the molecular formula C26H33ClFN3O4 and a molecular weight of 506.02 g/mol. Its IUPAC name is ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-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)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 153328523
• Molecular Formula: C26H33ClFN3O4
• Molecular Weight: 506.02 g/mol
• Exact Mass: 505.21
• IUPAC Name: ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(Cl)nc(C=O)c(-c2cncc(F)c2)c1N1CCC(C)(C)CC1
• InChI: InChI=1S/C26H33ClFN3O4/c1-7-34-24(33)22(35-25(2,3)4)20-21(31-10-8-26(5,6)9-11-31)19(18(15-32)30-23(20)27)16-12-17(28)14-29-13-16/h12-15,22H,7-11H2,1-6H3/t22-/m0/s1
• InChIKey: XVGRGJNJLGFYNC-QFIPXVFZSA-N
• XLogP: 5.79
• TPSA: 81.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.02
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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)-6-formyl-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)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 153328523) is ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-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)-6-formyl-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)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(Cl)nc(C=O)c(-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)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is XVGRGJNJLGFYNC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33ClFN3O4/c1-7-34-24(33)22(35-25(2,3)4)20-21(31-10-8-26(5,6)9-11-31)19(18(15-32)30-23(20)27)16-12-17(28)14-29-13-16/h12-15,22H,7-11H2,1-6H3/t22-/m0/s1.

What are the key properties of ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-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)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 506.02 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 153328523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).