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

C26H23ClFN5O3 — CID 167533804

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

[(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 167533804) has the molecular formula C26H23ClFN5O3 and a molecular weight of 507.95 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• PubChem CID: 167533804
• Molecular Formula: C26H23ClFN5O3
• Molecular Weight: 507.95 g/mol
• Exact Mass: 507.15
• IUPAC Name: [(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C#N)(C3)C4)cn2)nnn1C)c1cc(F)ccc1Cl
• InChI: InChI=1S/C26H23ClFN5O3/c1-15(18-7-17(28)4-5-19(18)27)36-23(35)8-21-24(31-32-33(21)2)20-6-3-16(10-30-20)22(34)9-25-11-26(12-25,13-25)14-29/h3-7,10,15H,8-9,11-13H2,1-2H3/t15-,25?,26?/m1/s1
• InChIKey: AHWCGFHTPFMSED-ZDASPYBPSA-N
• XLogP: 4.78
• TPSA: 110.76 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	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 167533804) is [(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-[2-(3-cyano-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-fluorophenyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The canonical SMILES for [(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C#N)(C3)C4)cn2)nnn1C)c1cc(F)ccc1Cl.

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

The InChIKey is AHWCGFHTPFMSED-ZDASPYBPSA-N. The full InChI is InChI=1S/C26H23ClFN5O3/c1-15(18-7-17(28)4-5-19(18)27)36-23(35)8-21-24(31-32-33(21)2)20-6-3-16(10-30-20)22(34)9-25-11-26(12-25,13-25)14-29/h3-7,10,15H,8-9,11-13H2,1-2H3/t15-,25?,26?/m1/s1.

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

[(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-[2-(3-cyano-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 4.78, 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-fluorophenyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 167533804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).