(8S)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

C48H44F4N12 — CID 158081913

About (8S)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

(8S)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 158081913) has the molecular formula C48H44F4N12 and a molecular weight of 864.96 g/mol. Its IUPAC name is (8S)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

• Compound Name: (8S)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
• PubChem CID: 158081913
• Molecular Formula: C48H44F4N12
• Molecular Weight: 864.96 g/mol
• Exact Mass: 864.37
• IUPAC Name: (8S)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
• SMILES: Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@@H]4c3cccc(F)c3F)nc2C)cn1.Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@H]4c3cccc(F)c3F)nc2C)cn1
• InChI: InChI=1S/2C24H22F2N6/c2*1-15-13-31(14-27-15)21-10-8-17(28-16(21)2)9-11-22-29-24-19(6-4-12-32(24)30-22)18-5-3-7-20(25)23(18)26/h2*3,5,7-11,13-14,19H,4,6,12H2,1-2H3/b2*11-9+/t2*19-/m10/s1
• InChIKey: FNBCYKFSFQTYBU-YQOYZSIDSA-N
• XLogP: 9.70
• TPSA: 122.84 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.96
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (8S)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (CID 158081913) is (8S)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

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

The canonical SMILES for (8S)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@@H]4c3cccc(F)c3F)nc2C)cn1.Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@H]4c3cccc(F)c3F)nc2C)cn1.

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

The InChIKey is FNBCYKFSFQTYBU-YQOYZSIDSA-N. The full InChI is InChI=1S/2C24H22F2N6/c2*1-15-13-31(14-27-15)21-10-8-17(28-16(21)2)9-11-22-29-24-19(6-4-12-32(24)30-22)18-5-3-7-20(25)23(18)26/h2*3,5,7-11,13-14,19H,4,6,12H2,1-2H3/b2*11-9+/t2*19-/m10/s1.

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

(8S)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 864.96 g/mol, XLogP of 9.70, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 158081913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).