(8S)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

C52H50F6N12O2 — CID 158854419

About (8S)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

(8S)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 158854419) has the molecular formula C52H50F6N12O2 and a molecular weight of 989.04 g/mol. Its IUPAC name is (8S)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

• Compound Name: (8S)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
• PubChem CID: 158854419
• Molecular Formula: C52H50F6N12O2
• Molecular Weight: 989.04 g/mol
• Exact Mass: 988.41
• IUPAC Name: (8S)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
• SMILES: CCOc1nc(/C=C/c2nc3n(n2)CCC[C@@H]3c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1.CCOc1nc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/2C26H25F3N6O/c2*1-3-36-25-22(34-15-17(2)30-16-34)12-10-20(31-25)11-13-23-32-24-21(5-4-14-35(24)33-23)18-6-8-19(9-7-18)26(27,28)29/h2*6-13,15-16,21H,3-5,14H2,1-2H3/b2*13-11+/t2*21-/m10/s1
• InChIKey: IZWADZQJAJREKI-URLFIWADSA-N
• XLogP: 11.36
• TPSA: 141.30 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.04
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (8S)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?

The IUPAC name of (8S)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (CID 158854419) is (8S)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

What is the SMILES notation for (8S)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?

The canonical SMILES for (8S)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is CCOc1nc(/C=C/c2nc3n(n2)CCC[C@@H]3c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1.CCOc1nc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1.

What is the InChIKey of (8S)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?

The InChIKey is IZWADZQJAJREKI-URLFIWADSA-N. The full InChI is InChI=1S/2C26H25F3N6O/c2*1-3-36-25-22(34-15-17(2)30-16-34)12-10-20(31-25)11-13-23-32-24-21(5-4-14-35(24)33-23)18-6-8-19(9-7-18)26(27,28)29/h2*6-13,15-16,21H,3-5,14H2,1-2H3/b2*13-11+/t2*21-/m10/s1.

What are the key properties of (8S)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?

(8S)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 989.04 g/mol, XLogP of 11.36, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[6-ethoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 158854419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).