6-[(1E)-5-methyl-1-[[1-(oxetan-3-yl)azepan-4-yl]methylidene]triazol-1-ium-4-yl]-4-[1-[5-(trifluoromethyl)-3-pyridinyl]ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile

C₂₉H₃₀F₃N₈O₂+ — CID 169267427

About 6-[(1E)-5-methyl-1-[[1-(oxetan-3-yl)azepan-4-yl]methylidene]triazol-1-ium-4-yl]-4-[1-[5-(trifluoromethyl)-3-pyridinyl]ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-[(1E)-5-methyl-1-[[1-(oxetan-3-yl)azepan-4-yl]methylidene]triazol-1-ium-4-yl]-4-[1-[5-(trifluoromethyl)-3-pyridinyl]ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 169267427) has the molecular formula C₂₉H₃₀F₃N₈O₂+ and a molecular weight of 579.61 g/mol. Its IUPAC name is 6-[(1E)-5-methyl-1-[[1-(oxetan-3-yl)azepan-4-yl]methylidene]triazol-1-ium-4-yl]-4-[1-[5-(trifluoromethyl)-3-pyridinyl]ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(1E)-5-methyl-1-[[1-(oxetan-3-yl)azepan-4-yl]methylidene]triazol-1-ium-4-yl]-4-[1-[5-(trifluoromethyl)-3-pyridinyl]ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 169267427
• Molecular Formula: C₂₉H₃₀F₃N₈O₂+
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.24
• IUPAC Name: 6-[(1E)-5-methyl-1-[[1-(oxetan-3-yl)azepan-4-yl]methylidene]triazol-1-ium-4-yl]-4-[1-[5-(trifluoromethyl)-3-pyridinyl]ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CC1=C(c2cc(OC(C)c3cncc(C(F)(F)F)c3)c3c(C#N)cnn3c2)N=N/[N+]1=C/C1CCCN(C2COC2)CC1
• InChI: InChI=1S/C29H30F3N8O2/c1-18-27(36-37-39(18)14-20-4-3-6-38(7-5-20)25-16-41-17-25)22-9-26(28-23(10-33)12-35-40(28)15-22)42-19(2)21-8-24(13-34-11-21)29(30,31)32/h8-9,11-15,19-20,25H,3-7,16-17H2,1-2H3/q+1/b39-14+
• InChIKey: AFAFXMVCYZJSIA-MNNBMNRUSA-N
• XLogP: 5.41
• TPSA: 103.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(1E)-5-methyl-1-[[1-(oxetan-3-yl)azepan-4-yl]methylidene]triazol-1-ium-4-yl]-4-[1-[5-(trifluoromethyl)-3-pyridinyl]ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 6-[(1E)-5-methyl-1-[[1-(oxetan-3-yl)azepan-4-yl]methylidene]triazol-1-ium-4-yl]-4-[1-[5-(trifluoromethyl)-3-pyridinyl]ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 169267427) is 6-[(1E)-5-methyl-1-[[1-(oxetan-3-yl)azepan-4-yl]methylidene]triazol-1-ium-4-yl]-4-[1-[5-(trifluoromethyl)-3-pyridinyl]ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[(1E)-5-methyl-1-[[1-(oxetan-3-yl)azepan-4-yl]methylidene]triazol-1-ium-4-yl]-4-[1-[5-(trifluoromethyl)-3-pyridinyl]ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 6-[(1E)-5-methyl-1-[[1-(oxetan-3-yl)azepan-4-yl]methylidene]triazol-1-ium-4-yl]-4-[1-[5-(trifluoromethyl)-3-pyridinyl]ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile is CC1=C(c2cc(OC(C)c3cncc(C(F)(F)F)c3)c3c(C#N)cnn3c2)N=N/[N+]1=C/C1CCCN(C2COC2)CC1.

What is the InChIKey of 6-[(1E)-5-methyl-1-[[1-(oxetan-3-yl)azepan-4-yl]methylidene]triazol-1-ium-4-yl]-4-[1-[5-(trifluoromethyl)-3-pyridinyl]ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is AFAFXMVCYZJSIA-MNNBMNRUSA-N. The full InChI is InChI=1S/C29H30F3N8O2/c1-18-27(36-37-39(18)14-20-4-3-6-38(7-5-20)25-16-41-17-25)22-9-26(28-23(10-33)12-35-40(28)15-22)42-19(2)21-8-24(13-34-11-21)29(30,31)32/h8-9,11-15,19-20,25H,3-7,16-17H2,1-2H3/q+1/b39-14+.

What are the key properties of 6-[(1E)-5-methyl-1-[[1-(oxetan-3-yl)azepan-4-yl]methylidene]triazol-1-ium-4-yl]-4-[1-[5-(trifluoromethyl)-3-pyridinyl]ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?

6-[(1E)-5-methyl-1-[[1-(oxetan-3-yl)azepan-4-yl]methylidene]triazol-1-ium-4-yl]-4-[1-[5-(trifluoromethyl)-3-pyridinyl]ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 579.61 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1E)-5-methyl-1-[[1-(oxetan-3-yl)azepan-4-yl]methylidene]triazol-1-ium-4-yl]-4-[1-[5-(trifluoromethyl)-3-pyridinyl]ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 169267427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169267427 — identifiers, structure, computed properties (public domain)

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