2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methoxy-3-oxo-1H-isoindole-5-carbaldehyde

C26H22FN5O4 — CID 167420941

About 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methoxy-3-oxo-1H-isoindole-5-carbaldehyde

2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methoxy-3-oxo-1H-isoindole-5-carbaldehyde (PubChem CID 167420941) has the molecular formula C26H22FN5O4 and a molecular weight of 487.49 g/mol. Its IUPAC name is 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methoxy-3-oxo-1H-isoindole-5-carbaldehyde.

Molecular Properties

• Compound Name: 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methoxy-3-oxo-1H-isoindole-5-carbaldehyde
• PubChem CID: 167420941
• Molecular Formula: C26H22FN5O4
• Molecular Weight: 487.49 g/mol
• Exact Mass: 487.17
• IUPAC Name: 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methoxy-3-oxo-1H-isoindole-5-carbaldehyde
• SMILES: CCOc1cc(-c2ccc(F)cc2-c2nncn2C)cc(N2Cc3c(OC)cc(C=O)cc3C2=O)n1
• InChI: InChI=1S/C26H22FN5O4/c1-4-36-24-10-16(18-6-5-17(27)11-19(18)25-30-28-14-31(25)2)9-23(29-24)32-12-21-20(26(32)34)7-15(13-33)8-22(21)35-3/h5-11,13-14H,4,12H2,1-3H3
• InChIKey: IOZAWHHQBWKABR-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 99.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.49
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methoxy-3-oxo-1H-isoindole-5-carbaldehyde?

The IUPAC name of 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methoxy-3-oxo-1H-isoindole-5-carbaldehyde (CID 167420941) is 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methoxy-3-oxo-1H-isoindole-5-carbaldehyde.

What is the SMILES notation for 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methoxy-3-oxo-1H-isoindole-5-carbaldehyde?

The canonical SMILES for 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methoxy-3-oxo-1H-isoindole-5-carbaldehyde is CCOc1cc(-c2ccc(F)cc2-c2nncn2C)cc(N2Cc3c(OC)cc(C=O)cc3C2=O)n1.

What is the InChIKey of 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methoxy-3-oxo-1H-isoindole-5-carbaldehyde?

The InChIKey is IOZAWHHQBWKABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O4/c1-4-36-24-10-16(18-6-5-17(27)11-19(18)25-30-28-14-31(25)2)9-23(29-24)32-12-21-20(26(32)34)7-15(13-33)8-22(21)35-3/h5-11,13-14H,4,12H2,1-3H3.

What are the key properties of 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methoxy-3-oxo-1H-isoindole-5-carbaldehyde?

2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methoxy-3-oxo-1H-isoindole-5-carbaldehyde has a molecular weight of 487.49 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methoxy-3-oxo-1H-isoindole-5-carbaldehyde is sourced from PubChem (CID 167420941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).