ethyl 3-[4-[[8-[2-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate

C34H36N4O3 — CID 118225339

About ethyl 3-[4-[[8-[2-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate

ethyl 3-[4-[[8-[2-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate (PubChem CID 118225339) has the molecular formula C34H36N4O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is ethyl 3-[4-[[8-[2-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[[8-[2-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate
• PubChem CID: 118225339
• Molecular Formula: C34H36N4O3
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.28
• IUPAC Name: ethyl 3-[4-[[8-[2-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate
• SMILES: CC#CC(CC(=O)OCC)c1ccc(OCc2cc(-c3ccccc3C(C)(C)C#N)c3nc(C(C)C)nn3c2)cc1
• InChI: InChI=1S/C34H36N4O3/c1-7-11-26(19-31(39)40-8-2)25-14-16-27(17-15-25)41-21-24-18-29(33-36-32(23(3)4)37-38(33)20-24)28-12-9-10-13-30(28)34(5,6)22-35/h9-10,12-18,20,23,26H,8,19,21H2,1-6H3
• InChIKey: XUZSTAUUBYTXLR-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 89.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[8-[2-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate?

The IUPAC name of ethyl 3-[4-[[8-[2-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate (CID 118225339) is ethyl 3-[4-[[8-[2-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate.

What is the SMILES notation for ethyl 3-[4-[[8-[2-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate?

The canonical SMILES for ethyl 3-[4-[[8-[2-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate is CC#CC(CC(=O)OCC)c1ccc(OCc2cc(-c3ccccc3C(C)(C)C#N)c3nc(C(C)C)nn3c2)cc1.

What is the InChIKey of ethyl 3-[4-[[8-[2-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate?

The InChIKey is XUZSTAUUBYTXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O3/c1-7-11-26(19-31(39)40-8-2)25-14-16-27(17-15-25)41-21-24-18-29(33-36-32(23(3)4)37-38(33)20-24)28-12-9-10-13-30(28)34(5,6)22-35/h9-10,12-18,20,23,26H,8,19,21H2,1-6H3.

What are the key properties of ethyl 3-[4-[[8-[2-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate?

ethyl 3-[4-[[8-[2-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate has a molecular weight of 548.69 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[[8-[2-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 118225339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).