(8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol

C48H42F6N12O4 — CID 161090818

About (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol

(8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol (PubChem CID 161090818) has the molecular formula C48H42F6N12O4 and a molecular weight of 964.93 g/mol. Its IUPAC name is (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol.

Molecular Properties

• Compound Name: (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol
• PubChem CID: 161090818
• Molecular Formula: C48H42F6N12O4
• Molecular Weight: 964.93 g/mol
• Exact Mass: 964.34
• IUPAC Name: (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol
• SMILES: COc1cc(/C=C/c2nc3n(n2)CCC[C@@]3(O)c2cc(F)c(F)c(F)c2)cnc1-n1cnc(C)c1.COc1cc(/C=C/c2nc3n(n2)CCC[C@]3(O)c2cc(F)c(F)c(F)c2)cnc1-n1cnc(C)c1
• InChI: InChI=1S/2C24H21F3N6O2/c2*1-14-12-32(13-29-14)22-19(35-2)8-15(11-28-22)4-5-20-30-23-24(34,6-3-7-33(23)31-20)16-9-17(25)21(27)18(26)10-16/h2*4-5,8-13,34H,3,6-7H2,1-2H3/b2*5-4+/t2*24-/m10/s1
• InChIKey: UHDOFJKGBOQZQH-PGUAIDLWSA-N
• XLogP: 7.59
• TPSA: 181.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.93
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol?

The IUPAC name of (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol (CID 161090818) is (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol.

What is the SMILES notation for (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol?

The canonical SMILES for (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol is COc1cc(/C=C/c2nc3n(n2)CCC[C@@]3(O)c2cc(F)c(F)c(F)c2)cnc1-n1cnc(C)c1.COc1cc(/C=C/c2nc3n(n2)CCC[C@]3(O)c2cc(F)c(F)c(F)c2)cnc1-n1cnc(C)c1.

What is the InChIKey of (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol?

The InChIKey is UHDOFJKGBOQZQH-PGUAIDLWSA-N. The full InChI is InChI=1S/2C24H21F3N6O2/c2*1-14-12-32(13-29-14)22-19(35-2)8-15(11-28-22)4-5-20-30-23-24(34,6-3-7-33(23)31-20)16-9-17(25)21(27)18(26)10-16/h2*4-5,8-13,34H,3,6-7H2,1-2H3/b2*5-4+/t2*24-/m10/s1.

What are the key properties of (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol?

(8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol has a molecular weight of 964.93 g/mol, XLogP of 7.59, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol is sourced from PubChem (CID 161090818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).