2-[2-[(6-ethyl-8-methoxyquinolin-4-yl)-methylamino]ethoxy]-5-(imidazol-1-ylmethyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde

C31H31F3N6O3 — CID 155382188

About 2-[2-[(6-ethyl-8-methoxyquinolin-4-yl)-methylamino]ethoxy]-5-(imidazol-1-ylmethyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde

2-[2-[(6-ethyl-8-methoxyquinolin-4-yl)-methylamino]ethoxy]-5-(imidazol-1-ylmethyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde (PubChem CID 155382188) has the molecular formula C31H31F3N6O3 and a molecular weight of 592.62 g/mol. Its IUPAC name is 2-[2-[(6-ethyl-8-methoxyquinolin-4-yl)-methylamino]ethoxy]-5-(imidazol-1-ylmethyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde.

Molecular Properties

• Compound Name: 2-[2-[(6-ethyl-8-methoxyquinolin-4-yl)-methylamino]ethoxy]-5-(imidazol-1-ylmethyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde
• PubChem CID: 155382188
• Molecular Formula: C31H31F3N6O3
• Molecular Weight: 592.62 g/mol
• Exact Mass: 592.24
• IUPAC Name: 2-[2-[(6-ethyl-8-methoxyquinolin-4-yl)-methylamino]ethoxy]-5-(imidazol-1-ylmethyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde
• SMILES: CCc1cc(OC)c2nccc(N(C)CCOc3c(C=O)cc(Cn4ccnc4)cc3-c3cn(C)nc3C(F)(F)F)c2c1
• InChI: InChI=1S/C31H31F3N6O3/c1-5-20-13-24-26(6-7-36-28(24)27(15-20)42-4)38(2)10-11-43-29-22(18-41)12-21(16-40-9-8-35-19-40)14-23(29)25-17-39(3)37-30(25)31(32,33)34/h6-9,12-15,17-19H,5,10-11,16H2,1-4H3
• InChIKey: LGTFAPDFVOJUMS-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 87.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
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-[2-[(6-ethyl-8-methoxyquinolin-4-yl)-methylamino]ethoxy]-5-(imidazol-1-ylmethyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde?

The IUPAC name of 2-[2-[(6-ethyl-8-methoxyquinolin-4-yl)-methylamino]ethoxy]-5-(imidazol-1-ylmethyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde (CID 155382188) is 2-[2-[(6-ethyl-8-methoxyquinolin-4-yl)-methylamino]ethoxy]-5-(imidazol-1-ylmethyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde.

What is the SMILES notation for 2-[2-[(6-ethyl-8-methoxyquinolin-4-yl)-methylamino]ethoxy]-5-(imidazol-1-ylmethyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde?

The canonical SMILES for 2-[2-[(6-ethyl-8-methoxyquinolin-4-yl)-methylamino]ethoxy]-5-(imidazol-1-ylmethyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde is CCc1cc(OC)c2nccc(N(C)CCOc3c(C=O)cc(Cn4ccnc4)cc3-c3cn(C)nc3C(F)(F)F)c2c1.

What is the InChIKey of 2-[2-[(6-ethyl-8-methoxyquinolin-4-yl)-methylamino]ethoxy]-5-(imidazol-1-ylmethyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde?

The InChIKey is LGTFAPDFVOJUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O3/c1-5-20-13-24-26(6-7-36-28(24)27(15-20)42-4)38(2)10-11-43-29-22(18-41)12-21(16-40-9-8-35-19-40)14-23(29)25-17-39(3)37-30(25)31(32,33)34/h6-9,12-15,17-19H,5,10-11,16H2,1-4H3.

What are the key properties of 2-[2-[(6-ethyl-8-methoxyquinolin-4-yl)-methylamino]ethoxy]-5-(imidazol-1-ylmethyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde?

2-[2-[(6-ethyl-8-methoxyquinolin-4-yl)-methylamino]ethoxy]-5-(imidazol-1-ylmethyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde has a molecular weight of 592.62 g/mol, XLogP of 5.80, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-ethyl-8-methoxyquinolin-4-yl)-methylamino]ethoxy]-5-(imidazol-1-ylmethyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde is sourced from PubChem (CID 155382188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).