[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C26H23ClFN5O3 — CID 167543041

About [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 167543041) has the molecular formula C26H23ClFN5O3 and a molecular weight of 507.95 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• PubChem CID: 167543041
• Molecular Formula: C26H23ClFN5O3
• Molecular Weight: 507.95 g/mol
• Exact Mass: 507.15
• IUPAC Name: [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• SMILES: C#CC12CC(CC(=O)c3ccc(-c4nnn(C)c4CC(=O)O[C@H](C)c4cc(F)cnc4Cl)nc3)(C1)C2
• InChI: InChI=1S/C26H23ClFN5O3/c1-4-25-12-26(13-25,14-25)9-21(34)16-5-6-19(29-10-16)23-20(33(3)32-31-23)8-22(35)36-15(2)18-7-17(28)11-30-24(18)27/h1,5-7,10-11,15H,8-9,12-14H2,2-3H3/t15-,25?,26?/m1/s1
• InChIKey: BLDXMMKYIYBRST-ZDASPYBPSA-N
• XLogP: 4.29
• TPSA: 99.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.95
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 167543041) is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

What is the SMILES notation for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The canonical SMILES for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is C#CC12CC(CC(=O)c3ccc(-c4nnn(C)c4CC(=O)O[C@H](C)c4cc(F)cnc4Cl)nc3)(C1)C2.

What is the InChIKey of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The InChIKey is BLDXMMKYIYBRST-ZDASPYBPSA-N. The full InChI is InChI=1S/C26H23ClFN5O3/c1-4-25-12-26(13-25,14-25)9-21(34)16-5-6-19(29-10-16)23-20(33(3)32-31-23)8-22(35)36-15(2)18-7-17(28)11-30-24(18)27/h1,5-7,10-11,15H,8-9,12-14H2,2-3H3/t15-,25?,26?/m1/s1.

What are the key properties of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 507.95 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 167543041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).