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

C29H27F2N3O4 — CID 118225173

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

ethyl 3-[4-[[6-[4-(difluoromethoxy)-2-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate (PubChem CID 118225173) has the molecular formula C29H27F2N3O4 and a molecular weight of 519.55 g/mol. Its IUPAC name is ethyl 3-[4-[[6-[4-(difluoromethoxy)-2-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[[6-[4-(difluoromethoxy)-2-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate
• PubChem CID: 118225173
• Molecular Formula: C29H27F2N3O4
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.20
• IUPAC Name: ethyl 3-[4-[[6-[4-(difluoromethoxy)-2-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate
• SMILES: CC#CC(CC(=O)OCC)c1ccc(OCc2cc(-c3ccc(OC(F)F)cc3C)cn3ncnc23)cc1
• InChI: InChI=1S/C29H27F2N3O4/c1-4-6-21(15-27(35)36-5-2)20-7-9-24(10-8-20)37-17-23-14-22(16-34-28(23)32-18-33-34)26-12-11-25(13-19(26)3)38-29(30)31/h7-14,16,18,21,29H,5,15,17H2,1-3H3
• InChIKey: LXNOZNROLVTWME-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 74.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	5.95
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-[[6-[4-(difluoromethoxy)-2-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate?

The IUPAC name of ethyl 3-[4-[[6-[4-(difluoromethoxy)-2-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate (CID 118225173) is ethyl 3-[4-[[6-[4-(difluoromethoxy)-2-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate.

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

The canonical SMILES for ethyl 3-[4-[[6-[4-(difluoromethoxy)-2-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate is CC#CC(CC(=O)OCC)c1ccc(OCc2cc(-c3ccc(OC(F)F)cc3C)cn3ncnc23)cc1.

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

The InChIKey is LXNOZNROLVTWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O4/c1-4-6-21(15-27(35)36-5-2)20-7-9-24(10-8-20)37-17-23-14-22(16-34-28(23)32-18-33-34)26-12-11-25(13-19(26)3)38-29(30)31/h7-14,16,18,21,29H,5,15,17H2,1-3H3.

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

ethyl 3-[4-[[6-[4-(difluoromethoxy)-2-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate has a molecular weight of 519.55 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[[6-[4-(difluoromethoxy)-2-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 118225173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).