2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[(3S)-3-phenylbutanoyl]benzoic acid

C67H62F6N12O3 — CID 157154000

About 2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[(3S)-3-phenylbutanoyl]benzoic acid

2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[(3S)-3-phenylbutanoyl]benzoic acid (PubChem CID 157154000) has the molecular formula C67H62F6N12O3 and a molecular weight of 1197.30 g/mol. Its IUPAC name is 2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[(3S)-3-phenylbutanoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[(3S)-3-phenylbutanoyl]benzoic acid
• PubChem CID: 157154000
• Molecular Formula: C67H62F6N12O3
• Molecular Weight: 1197.30 g/mol
• Exact Mass: 1196.50
• IUPAC Name: 2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[(3S)-3-phenylbutanoyl]benzoic acid
• SMILES: C[C@@H](CC(=O)c1ccccc1C(=O)O)c1ccccc1.Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCCC4c3ccccc3C(F)(F)F)nc2C)cn1.Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@H]4c3ccccc3C(F)(F)F)nc2C)cn1
• InChI: InChI=1S/2C25H23F3N6.C17H16O3/c2*1-16-14-33(15-29-16)22-11-9-18(30-17(22)2)10-12-23-31-24-20(7-5-13-34(24)32-23)19-6-3-4-8-21(19)25(26,27)28;1-12(13-7-3-2-4-8-13)11-16(18)14-9-5-6-10-15(14)17(19)20/h2*3-4,6,8-12,14-15,20H,5,7,13H2,1-2H3;2-10,12H,11H2,1H3,(H,19,20)/b2*12-10+;/t20-;;12-/m0.0/s1
• InChIKey: ALPCLPUTJLZUKV-QXOYSIRJSA-N
• XLogP: 14.94
• TPSA: 177.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.30
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[(3S)-3-phenylbutanoyl]benzoic acid?

The IUPAC name of 2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[(3S)-3-phenylbutanoyl]benzoic acid (CID 157154000) is 2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[(3S)-3-phenylbutanoyl]benzoic acid.

What is the SMILES notation for 2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[(3S)-3-phenylbutanoyl]benzoic acid?

The canonical SMILES for 2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[(3S)-3-phenylbutanoyl]benzoic acid is C[C@@H](CC(=O)c1ccccc1C(=O)O)c1ccccc1.Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCCC4c3ccccc3C(F)(F)F)nc2C)cn1.Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@H]4c3ccccc3C(F)(F)F)nc2C)cn1.

What is the InChIKey of 2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[(3S)-3-phenylbutanoyl]benzoic acid?

The InChIKey is ALPCLPUTJLZUKV-QXOYSIRJSA-N. The full InChI is InChI=1S/2C25H23F3N6.C17H16O3/c2*1-16-14-33(15-29-16)22-11-9-18(30-17(22)2)10-12-23-31-24-20(7-5-13-34(24)32-23)19-6-3-4-8-21(19)25(26,27)28;1-12(13-7-3-2-4-8-13)11-16(18)14-9-5-6-10-15(14)17(19)20/h2*3-4,6,8-12,14-15,20H,5,7,13H2,1-2H3;2-10,12H,11H2,1H3,(H,19,20)/b2*12-10+;/t20-;;12-/m0.0/s1.

What are the key properties of 2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[(3S)-3-phenylbutanoyl]benzoic acid?

2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[(3S)-3-phenylbutanoyl]benzoic acid has a molecular weight of 1197.30 g/mol, XLogP of 14.94, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[(3S)-3-phenylbutanoyl]benzoic acid is sourced from PubChem (CID 157154000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).