[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(4-phenylphenyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate

C31H25F2N5O3 — CID 167547725

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(4-phenylphenyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(4-phenylphenyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate (PubChem CID 167547725) has the molecular formula C31H25F2N5O3 and a molecular weight of 553.57 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(4-phenylphenyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(4-phenylphenyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate
• PubChem CID: 167547725
• Molecular Formula: C31H25F2N5O3
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.19
• IUPAC Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(4-phenylphenyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccc(-c4ccccc4)cc3)cn2)nnn1C)c1cc(F)cnc1F
• InChI: InChI=1S/C31H25F2N5O3/c1-19(25-15-24(32)18-35-31(25)33)41-29(40)16-27-30(36-37-38(27)2)26-13-12-23(17-34-26)28(39)14-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-13,15,17-19H,14,16H2,1-2H3/t19-/m1/s1
• InChIKey: WZLHIFVINSVHLK-LJQANCHMSA-N
• XLogP: 5.49
• TPSA: 99.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(4-phenylphenyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate?

The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(4-phenylphenyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate (CID 167547725) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(4-phenylphenyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate.

What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(4-phenylphenyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate?

The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(4-phenylphenyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccc(-c4ccccc4)cc3)cn2)nnn1C)c1cc(F)cnc1F.

What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(4-phenylphenyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate?

The InChIKey is WZLHIFVINSVHLK-LJQANCHMSA-N. The full InChI is InChI=1S/C31H25F2N5O3/c1-19(25-15-24(32)18-35-31(25)33)41-29(40)16-27-30(36-37-38(27)2)26-13-12-23(17-34-26)28(39)14-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-13,15,17-19H,14,16H2,1-2H3/t19-/m1/s1.

What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(4-phenylphenyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate?

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(4-phenylphenyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate has a molecular weight of 553.57 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(4-phenylphenyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate is sourced from PubChem (CID 167547725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).