2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde

C₂₂H₁₇F₃N₈O₂ — CID 165410624

About 2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde

2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde (PubChem CID 165410624) has the molecular formula C₂₂H₁₇F₃N₈O₂ and a molecular weight of 482.43 g/mol. Its IUPAC name is 2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde.

Molecular Properties

• Compound Name: 2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
• PubChem CID: 165410624
• Molecular Formula: C₂₂H₁₇F₃N₈O₂
• Molecular Weight: 482.43 g/mol
• Exact Mass: 482.14
• IUPAC Name: 2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
• SMILES: Cn1cnnc1-c1cnn(C)c1-c1cc(N)nc(N2Cc3c(cc(C=O)cc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C22H17F3N8O2/c1-31-10-27-30-20(31)14-7-28-32(2)19(14)12-5-17(26)29-18(6-12)33-8-15-13(21(33)35)3-11(9-34)4-16(15)22(23,24)25/h3-7,9-10H,8H2,1-2H3,(H2,26,29)
• InChIKey: CEYGEHPWJCRYAI-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 124.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.43
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde (CID 165410624) is 2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde.

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

The canonical SMILES for 2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde is Cn1cnnc1-c1cnn(C)c1-c1cc(N)nc(N2Cc3c(cc(C=O)cc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?

The InChIKey is CEYGEHPWJCRYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N8O2/c1-31-10-27-30-20(31)14-7-28-32(2)19(14)12-5-17(26)29-18(6-12)33-8-15-13(21(33)35)3-11(9-34)4-16(15)22(23,24)25/h3-7,9-10H,8H2,1-2H3,(H2,26,29).

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

2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde has a molecular weight of 482.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde is sourced from PubChem (CID 165410624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165410624 — identifiers, structure, computed properties (public domain)

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