3,5-difluoro-N-methylpyridin-4-amine;4-(6-ethyl-2,2-dimethyl-4-oxo-3H-chromen-7-yl)benzaldehyde

C26H26F2N2O3 — CID 144765196

About 3,5-difluoro-N-methylpyridin-4-amine;4-(6-ethyl-2,2-dimethyl-4-oxo-3H-chromen-7-yl)benzaldehyde

3,5-difluoro-N-methylpyridin-4-amine;4-(6-ethyl-2,2-dimethyl-4-oxo-3H-chromen-7-yl)benzaldehyde (PubChem CID 144765196) has the molecular formula C26H26F2N2O3 and a molecular weight of 452.50 g/mol. Its IUPAC name is 3,5-difluoro-N-methylpyridin-4-amine;4-(6-ethyl-2,2-dimethyl-4-oxo-3H-chromen-7-yl)benzaldehyde.

Molecular Properties

• Compound Name: 3,5-difluoro-N-methylpyridin-4-amine;4-(6-ethyl-2,2-dimethyl-4-oxo-3H-chromen-7-yl)benzaldehyde
• PubChem CID: 144765196
• Molecular Formula: C26H26F2N2O3
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.19
• IUPAC Name: 3,5-difluoro-N-methylpyridin-4-amine;4-(6-ethyl-2,2-dimethyl-4-oxo-3H-chromen-7-yl)benzaldehyde
• SMILES: CCc1cc2c(cc1-c1ccc(C=O)cc1)OC(C)(C)CC2=O.CNc1c(F)cncc1F
• InChI: InChI=1S/C20H20O3.C6H6F2N2/c1-4-14-9-17-18(22)11-20(2,3)23-19(17)10-16(14)15-7-5-13(12-21)6-8-15;1-9-6-4(7)2-10-3-5(6)8/h5-10,12H,4,11H2,1-3H3;2-3H,1H3,(H,9,10)
• InChIKey: JZDDOBRAKBSUQB-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.50
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-methylpyridin-4-amine;4-(6-ethyl-2,2-dimethyl-4-oxo-3H-chromen-7-yl)benzaldehyde?

The IUPAC name of 3,5-difluoro-N-methylpyridin-4-amine;4-(6-ethyl-2,2-dimethyl-4-oxo-3H-chromen-7-yl)benzaldehyde (CID 144765196) is 3,5-difluoro-N-methylpyridin-4-amine;4-(6-ethyl-2,2-dimethyl-4-oxo-3H-chromen-7-yl)benzaldehyde.

What is the SMILES notation for 3,5-difluoro-N-methylpyridin-4-amine;4-(6-ethyl-2,2-dimethyl-4-oxo-3H-chromen-7-yl)benzaldehyde?

The canonical SMILES for 3,5-difluoro-N-methylpyridin-4-amine;4-(6-ethyl-2,2-dimethyl-4-oxo-3H-chromen-7-yl)benzaldehyde is CCc1cc2c(cc1-c1ccc(C=O)cc1)OC(C)(C)CC2=O.CNc1c(F)cncc1F.

What is the InChIKey of 3,5-difluoro-N-methylpyridin-4-amine;4-(6-ethyl-2,2-dimethyl-4-oxo-3H-chromen-7-yl)benzaldehyde?

The InChIKey is JZDDOBRAKBSUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3.C6H6F2N2/c1-4-14-9-17-18(22)11-20(2,3)23-19(17)10-16(14)15-7-5-13(12-21)6-8-15;1-9-6-4(7)2-10-3-5(6)8/h5-10,12H,4,11H2,1-3H3;2-3H,1H3,(H,9,10).

What are the key properties of 3,5-difluoro-N-methylpyridin-4-amine;4-(6-ethyl-2,2-dimethyl-4-oxo-3H-chromen-7-yl)benzaldehyde?

3,5-difluoro-N-methylpyridin-4-amine;4-(6-ethyl-2,2-dimethyl-4-oxo-3H-chromen-7-yl)benzaldehyde has a molecular weight of 452.50 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-N-methylpyridin-4-amine;4-(6-ethyl-2,2-dimethyl-4-oxo-3H-chromen-7-yl)benzaldehyde is sourced from PubChem (CID 144765196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).