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;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide

C50H50F3N11O2 — CID 158354456

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;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide

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;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide (PubChem CID 158354456) has the molecular formula C50H50F3N11O2 and a molecular weight of 894.02 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;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide.

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;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide
• PubChem CID: 158354456
• Molecular Formula: C50H50F3N11O2
• Molecular Weight: 894.02 g/mol
• Exact Mass: 893.41
• 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;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide
• SMILES: Cc1cn(-c2ccc(/C=C/C(=O)NN3CCCC(c4ccccc4C)C3=O)nc2C)cn1.Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCCC4c3ccccc3C(F)(F)F)nc2C)cn1
• InChI: InChI=1S/C25H23F3N6.C25H27N5O2/c1-16-14-33(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;1-17-7-4-5-8-21(17)22-9-6-14-30(25(22)32)28-24(31)13-11-20-10-12-23(19(3)27-20)29-15-18(2)26-16-29/h3-4,6,8-12,14-15,20H,5,7,13H2,1-2H3;4-5,7-8,10-13,15-16,22H,6,9,14H2,1-3H3,(H,28,31)/b12-10+;13-11+
• InChIKey: GSSCSVDUOBXKAI-NLQYNYBMSA-N
• XLogP: 9.23
• TPSA: 141.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.02
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide?

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;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide (CID 158354456) 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;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide.

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;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide?

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;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide is Cc1cn(-c2ccc(/C=C/C(=O)NN3CCCC(c4ccccc4C)C3=O)nc2C)cn1.Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCCC4c3ccccc3C(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;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide?

The InChIKey is GSSCSVDUOBXKAI-NLQYNYBMSA-N. The full InChI is InChI=1S/C25H23F3N6.C25H27N5O2/c1-16-14-33(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;1-17-7-4-5-8-21(17)22-9-6-14-30(25(22)32)28-24(31)13-11-20-10-12-23(19(3)27-20)29-15-18(2)26-16-29/h3-4,6,8-12,14-15,20H,5,7,13H2,1-2H3;4-5,7-8,10-13,15-16,22H,6,9,14H2,1-3H3,(H,28,31)/b12-10+;13-11+.

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;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide?

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;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide has a molecular weight of 894.02 g/mol, XLogP of 9.23, 9 rotatable bonds, 1 hydrogen bond donors, and 11 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;(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[3-(2-methylphenyl)-2-oxopiperidin-1-yl]prop-2-enamide is sourced from PubChem (CID 158354456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).