2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-ethyl-2-pyridinyl]-N-[1-(3-chloro-8-methoxy-2-methylquinolin-6-yl)ethenyl]-2-(4-fluorophenyl)ethanamine

C36H32Cl2F3N3O2 — CID 169233988

About 2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-ethyl-2-pyridinyl]-N-[1-(3-chloro-8-methoxy-2-methylquinolin-6-yl)ethenyl]-2-(4-fluorophenyl)ethanamine

2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-ethyl-2-pyridinyl]-N-[1-(3-chloro-8-methoxy-2-methylquinolin-6-yl)ethenyl]-2-(4-fluorophenyl)ethanamine (PubChem CID 169233988) has the molecular formula C36H32Cl2F3N3O2 and a molecular weight of 666.57 g/mol. Its IUPAC name is 2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-ethyl-2-pyridinyl]-N-[1-(3-chloro-8-methoxy-2-methylquinolin-6-yl)ethenyl]-2-(4-fluorophenyl)ethanamine.

Molecular Properties

• Compound Name: 2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-ethyl-2-pyridinyl]-N-[1-(3-chloro-8-methoxy-2-methylquinolin-6-yl)ethenyl]-2-(4-fluorophenyl)ethanamine
• PubChem CID: 169233988
• Molecular Formula: C36H32Cl2F3N3O2
• Molecular Weight: 666.57 g/mol
• Exact Mass: 665.18
• IUPAC Name: 2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-ethyl-2-pyridinyl]-N-[1-(3-chloro-8-methoxy-2-methylquinolin-6-yl)ethenyl]-2-(4-fluorophenyl)ethanamine
• SMILES: C=C(NCC(c1ccc(F)cc1)c1cc(CC)c(OCC)c(-c2cc(Cl)c(F)cc2F)n1)c1cc(OC)c2nc(C)c(Cl)cc2c1
• InChI: InChI=1S/C36H32Cl2F3N3O2/c1-6-21-14-32(44-35(36(21)46-7-2)26-16-29(38)31(41)17-30(26)40)27(22-8-10-25(39)11-9-22)18-42-19(3)23-12-24-13-28(37)20(4)43-34(24)33(15-23)45-5/h8-17,27,42H,3,6-7,18H2,1-2,4-5H3
• InChIKey: CHMWKFDLLJBNMT-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 56.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.57
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-ethyl-2-pyridinyl]-N-[1-(3-chloro-8-methoxy-2-methylquinolin-6-yl)ethenyl]-2-(4-fluorophenyl)ethanamine?

The IUPAC name of 2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-ethyl-2-pyridinyl]-N-[1-(3-chloro-8-methoxy-2-methylquinolin-6-yl)ethenyl]-2-(4-fluorophenyl)ethanamine (CID 169233988) is 2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-ethyl-2-pyridinyl]-N-[1-(3-chloro-8-methoxy-2-methylquinolin-6-yl)ethenyl]-2-(4-fluorophenyl)ethanamine.

What is the SMILES notation for 2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-ethyl-2-pyridinyl]-N-[1-(3-chloro-8-methoxy-2-methylquinolin-6-yl)ethenyl]-2-(4-fluorophenyl)ethanamine?

The canonical SMILES for 2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-ethyl-2-pyridinyl]-N-[1-(3-chloro-8-methoxy-2-methylquinolin-6-yl)ethenyl]-2-(4-fluorophenyl)ethanamine is C=C(NCC(c1ccc(F)cc1)c1cc(CC)c(OCC)c(-c2cc(Cl)c(F)cc2F)n1)c1cc(OC)c2nc(C)c(Cl)cc2c1.

What is the InChIKey of 2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-ethyl-2-pyridinyl]-N-[1-(3-chloro-8-methoxy-2-methylquinolin-6-yl)ethenyl]-2-(4-fluorophenyl)ethanamine?

The InChIKey is CHMWKFDLLJBNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Cl2F3N3O2/c1-6-21-14-32(44-35(36(21)46-7-2)26-16-29(38)31(41)17-30(26)40)27(22-8-10-25(39)11-9-22)18-42-19(3)23-12-24-13-28(37)20(4)43-34(24)33(15-23)45-5/h8-17,27,42H,3,6-7,18H2,1-2,4-5H3.

What are the key properties of 2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-ethyl-2-pyridinyl]-N-[1-(3-chloro-8-methoxy-2-methylquinolin-6-yl)ethenyl]-2-(4-fluorophenyl)ethanamine?

2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-ethyl-2-pyridinyl]-N-[1-(3-chloro-8-methoxy-2-methylquinolin-6-yl)ethenyl]-2-(4-fluorophenyl)ethanamine has a molecular weight of 666.57 g/mol, XLogP of 9.69, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-ethyl-2-pyridinyl]-N-[1-(3-chloro-8-methoxy-2-methylquinolin-6-yl)ethenyl]-2-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 169233988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).