[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-methoxy-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C25H22F2N6O4 — CID 167585306

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-methoxy-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-methoxy-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 167585306) has the molecular formula C25H22F2N6O4 and a molecular weight of 508.49 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-methoxy-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-methoxy-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• PubChem CID: 167585306
• Molecular Formula: C25H22F2N6O4
• Molecular Weight: 508.49 g/mol
• Exact Mass: 508.17
• IUPAC Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-methoxy-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• SMILES: COc1cc(CC(=O)c2ccc(-c3nnn(C)c3CC(=O)O[C@H](C)c3cc(F)cnc3F)nc2)ccn1
• InChI: InChI=1S/C25H22F2N6O4/c1-14(18-10-17(26)13-30-25(18)27)37-23(35)11-20-24(31-32-33(20)2)19-5-4-16(12-29-19)21(34)8-15-6-7-28-22(9-15)36-3/h4-7,9-10,12-14H,8,11H2,1-3H3/t14-/m1/s1
• InChIKey: HSJGKCZVCLSFDP-CQSZACIVSA-N
• XLogP: 3.23
• TPSA: 121.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[5-[5-[2-(2-methoxy-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-methoxy-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 167585306) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-methoxy-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

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

The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-methoxy-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is COc1cc(CC(=O)c2ccc(-c3nnn(C)c3CC(=O)O[C@H](C)c3cc(F)cnc3F)nc2)ccn1.

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

The InChIKey is HSJGKCZVCLSFDP-CQSZACIVSA-N. The full InChI is InChI=1S/C25H22F2N6O4/c1-14(18-10-17(26)13-30-25(18)27)37-23(35)11-20-24(31-32-33(20)2)19-5-4-16(12-29-19)21(34)8-15-6-7-28-22(9-15)36-3/h4-7,9-10,12-14H,8,11H2,1-3H3/t14-/m1/s1.

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

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-methoxy-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 508.49 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(2-methoxy-4-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 167585306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).