2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[3-(trifluoromethoxy)hepta-3,5-dien-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

C24H27F3N6O2 — CID 91581396

About 2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[3-(trifluoromethoxy)hepta-3,5-dien-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[3-(trifluoromethoxy)hepta-3,5-dien-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 91581396) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[3-(trifluoromethoxy)hepta-3,5-dien-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

• Compound Name: 2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[3-(trifluoromethoxy)hepta-3,5-dien-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
• PubChem CID: 91581396
• Molecular Formula: C24H27F3N6O2
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.21
• IUPAC Name: 2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[3-(trifluoromethoxy)hepta-3,5-dien-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
• SMILES: CC=CC=C(OC(F)(F)F)C(C)C1CCCn2nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)nc21
• InChI: InChI=1S/C24H27F3N6O2/c1-5-6-9-20(35-24(25,26)27)16(3)17-8-7-12-33-22(17)30-21(31-33)18-10-11-19(23(29-18)34-4)32-13-15(2)28-14-32/h5-6,9-11,13-14,16-17H,7-8,12H2,1-4H3
• InChIKey: NPTZDRWKEIBIRW-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 79.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[3-(trifluoromethoxy)hepta-3,5-dien-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?

The IUPAC name of 2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[3-(trifluoromethoxy)hepta-3,5-dien-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (CID 91581396) is 2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[3-(trifluoromethoxy)hepta-3,5-dien-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

What is the SMILES notation for 2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[3-(trifluoromethoxy)hepta-3,5-dien-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?

The canonical SMILES for 2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[3-(trifluoromethoxy)hepta-3,5-dien-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is CC=CC=C(OC(F)(F)F)C(C)C1CCCn2nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)nc21.

What is the InChIKey of 2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[3-(trifluoromethoxy)hepta-3,5-dien-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?

The InChIKey is NPTZDRWKEIBIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-5-6-9-20(35-24(25,26)27)16(3)17-8-7-12-33-22(17)30-21(31-33)18-10-11-19(23(29-18)34-4)32-13-15(2)28-14-32/h5-6,9-11,13-14,16-17H,7-8,12H2,1-4H3.

What are the key properties of 2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[3-(trifluoromethoxy)hepta-3,5-dien-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?

2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[3-(trifluoromethoxy)hepta-3,5-dien-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 488.51 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[3-(trifluoromethoxy)hepta-3,5-dien-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 91581396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).