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

C25H21F4N5O2 — CID 66839222

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

2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol (PubChem CID 66839222) has the molecular formula C25H21F4N5O2 and a molecular weight of 499.47 g/mol. Its IUPAC name is 2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol.

Molecular Properties

• Compound Name: 2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol
• PubChem CID: 66839222
• Molecular Formula: C25H21F4N5O2
• Molecular Weight: 499.47 g/mol
• Exact Mass: 499.16
• IUPAC Name: 2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]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)CCCC3(O)c2cc(F)c(F)c(F)c2)c(F)cc1-n1cnc(C)c1
• InChI: InChI=1S/C25H21F4N5O2/c1-14-12-33(13-30-14)20-11-17(26)15(8-21(20)36-2)4-5-22-31-24-25(35,6-3-7-34(24)32-22)16-9-18(27)23(29)19(28)10-16/h4-5,8-13,35H,3,6-7H2,1-2H3/b5-4+
• InChIKey: BCAMNODARLTBHI-SNAWJCMRSA-N
• XLogP: 4.54
• TPSA: 77.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.47
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol (CID 66839222) is 2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]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 2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol?

The canonical SMILES for 2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]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)CCCC3(O)c2cc(F)c(F)c(F)c2)c(F)cc1-n1cnc(C)c1.

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

The InChIKey is BCAMNODARLTBHI-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H21F4N5O2/c1-14-12-33(13-30-14)20-11-17(26)15(8-21(20)36-2)4-5-22-31-24-25(35,6-3-7-34(24)32-22)16-9-18(27)23(29)19(28)10-16/h4-5,8-13,35H,3,6-7H2,1-2H3/b5-4+.

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

2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]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 499.47 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]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 66839222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).