(1'Z,3'E,5'E)-3'-fluoro-2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-8,7'-cycloocta-1,3,5-triene]

C26H25F2N5O — CID 89073558

About (1'Z,3'E,5'E)-3'-fluoro-2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-8,7'-cycloocta-1,3,5-triene]

(1'Z,3'E,5'E)-3'-fluoro-2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-8,7'-cycloocta-1,3,5-triene] (PubChem CID 89073558) has the molecular formula C26H25F2N5O and a molecular weight of 461.52 g/mol. Its IUPAC name is (1'Z,3'E,5'E)-3'-fluoro-2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-8,7'-cycloocta-1,3,5-triene].

Molecular Properties

• Compound Name: (1'Z,3'E,5'E)-3'-fluoro-2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-8,7'-cycloocta-1,3,5-triene]
• PubChem CID: 89073558
• Molecular Formula: C26H25F2N5O
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.20
• IUPAC Name: (1'Z,3'E,5'E)-3'-fluoro-2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-8,7'-cycloocta-1,3,5-triene]
• SMILES: COc1cc(/C=C/c2nc3n(n2)CCCC32/C=C\C=C(F)/C=C\C2)c(F)cc1-n1cnc(C)c1
• InChI: InChI=1S/C26H25F2N5O/c1-18-16-32(17-29-18)22-15-21(28)19(14-23(22)34-2)8-9-24-30-25-26(12-5-13-33(25)31-24)10-3-6-20(27)7-4-11-26/h3-4,6-10,14-17H,5,11-13H2,1-2H3/b7-4-,9-8+,10-3-,20-6+
• InChIKey: RWOHGAMLZMNHIJ-GEWPLCMQSA-N
• XLogP: 5.49
• TPSA: 57.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1'Z,3'E,5'E)-3'-fluoro-2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-8,7'-cycloocta-1,3,5-triene]?

The IUPAC name of (1'Z,3'E,5'E)-3'-fluoro-2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-8,7'-cycloocta-1,3,5-triene] (CID 89073558) is (1'Z,3'E,5'E)-3'-fluoro-2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-8,7'-cycloocta-1,3,5-triene].

What is the SMILES notation for (1'Z,3'E,5'E)-3'-fluoro-2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-8,7'-cycloocta-1,3,5-triene]?

The canonical SMILES for (1'Z,3'E,5'E)-3'-fluoro-2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-8,7'-cycloocta-1,3,5-triene] is COc1cc(/C=C/c2nc3n(n2)CCCC32/C=C\C=C(F)/C=C\C2)c(F)cc1-n1cnc(C)c1.

What is the InChIKey of (1'Z,3'E,5'E)-3'-fluoro-2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-8,7'-cycloocta-1,3,5-triene]?

The InChIKey is RWOHGAMLZMNHIJ-GEWPLCMQSA-N. The full InChI is InChI=1S/C26H25F2N5O/c1-18-16-32(17-29-18)22-15-21(28)19(14-23(22)34-2)8-9-24-30-25-26(12-5-13-33(25)31-24)10-3-6-20(27)7-4-11-26/h3-4,6-10,14-17H,5,11-13H2,1-2H3/b7-4-,9-8+,10-3-,20-6+.

What are the key properties of (1'Z,3'E,5'E)-3'-fluoro-2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-8,7'-cycloocta-1,3,5-triene]?

(1'Z,3'E,5'E)-3'-fluoro-2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-8,7'-cycloocta-1,3,5-triene] has a molecular weight of 461.52 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'Z,3'E,5'E)-3'-fluoro-2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-8,7'-cycloocta-1,3,5-triene] is sourced from PubChem (CID 89073558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).