3-[4-[[8-[2-(cyanomethyl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid

C30H28N4O3 — CID 123389041

About 3-[4-[[8-[2-(cyanomethyl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid

3-[4-[[8-[2-(cyanomethyl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 123389041) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-[4-[[8-[2-(cyanomethyl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

• Compound Name: 3-[4-[[8-[2-(cyanomethyl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid
• PubChem CID: 123389041
• Molecular Formula: C30H28N4O3
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.22
• IUPAC Name: 3-[4-[[8-[2-(cyanomethyl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid
• SMILES: CC#CC(CC(=O)O)c1ccc(OCc2cc(-c3ccccc3CC#N)c3nc(C(C)C)nn3c2)cc1
• InChI: InChI=1S/C30H28N4O3/c1-4-7-24(17-28(35)36)22-10-12-25(13-11-22)37-19-21-16-27(26-9-6-5-8-23(26)14-15-31)30-32-29(20(2)3)33-34(30)18-21/h5-6,8-13,16,18,20,24H,14,17,19H2,1-3H3,(H,35,36)
• InChIKey: CFEAYIBZECWZHG-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 100.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[[8-[2-(cyanomethyl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid (CID 123389041) is 3-[4-[[8-[2-(cyanomethyl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid.

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

The canonical SMILES for 3-[4-[[8-[2-(cyanomethyl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2cc(-c3ccccc3CC#N)c3nc(C(C)C)nn3c2)cc1.

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

The InChIKey is CFEAYIBZECWZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-4-7-24(17-28(35)36)22-10-12-25(13-11-22)37-19-21-16-27(26-9-6-5-8-23(26)14-15-31)30-32-29(20(2)3)33-34(30)18-21/h5-6,8-13,16,18,20,24H,14,17,19H2,1-3H3,(H,35,36).

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

3-[4-[[8-[2-(cyanomethyl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 492.58 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[8-[2-(cyanomethyl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 123389041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).