3-[4-[5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)-3-methylpyridazin-4-yl]-3,5-difluorophenoxy]-N-methylpropan-1-amine

C29H28F3N3O3 — CID 67223121

About 3-[4-[5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)-3-methylpyridazin-4-yl]-3,5-difluorophenoxy]-N-methylpropan-1-amine

3-[4-[5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)-3-methylpyridazin-4-yl]-3,5-difluorophenoxy]-N-methylpropan-1-amine (PubChem CID 67223121) has the molecular formula C29H28F3N3O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is 3-[4-[5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)-3-methylpyridazin-4-yl]-3,5-difluorophenoxy]-N-methylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)-3-methylpyridazin-4-yl]-3,5-difluorophenoxy]-N-methylpropan-1-amine
• PubChem CID: 67223121
• Molecular Formula: C29H28F3N3O3
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.21
• IUPAC Name: 3-[4-[5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)-3-methylpyridazin-4-yl]-3,5-difluorophenoxy]-N-methylpropan-1-amine
• SMILES: CNCCCOc1cc(F)c(-c2c(C)nnc(-c3ccccc3F)c2-c2cc(OC)cc(OC)c2)c(F)c1
• InChI: InChI=1S/C29H28F3N3O3/c1-17-26(28-24(31)15-21(16-25(28)32)38-11-7-10-33-2)27(18-12-19(36-3)14-20(13-18)37-4)29(35-34-17)22-8-5-6-9-23(22)30/h5-6,8-9,12-16,33H,7,10-11H2,1-4H3
• InChIKey: KVZXTLMUJGKMON-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 65.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)-3-methylpyridazin-4-yl]-3,5-difluorophenoxy]-N-methylpropan-1-amine?

The IUPAC name of 3-[4-[5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)-3-methylpyridazin-4-yl]-3,5-difluorophenoxy]-N-methylpropan-1-amine (CID 67223121) is 3-[4-[5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)-3-methylpyridazin-4-yl]-3,5-difluorophenoxy]-N-methylpropan-1-amine.

What is the SMILES notation for 3-[4-[5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)-3-methylpyridazin-4-yl]-3,5-difluorophenoxy]-N-methylpropan-1-amine?

The canonical SMILES for 3-[4-[5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)-3-methylpyridazin-4-yl]-3,5-difluorophenoxy]-N-methylpropan-1-amine is CNCCCOc1cc(F)c(-c2c(C)nnc(-c3ccccc3F)c2-c2cc(OC)cc(OC)c2)c(F)c1.

What is the InChIKey of 3-[4-[5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)-3-methylpyridazin-4-yl]-3,5-difluorophenoxy]-N-methylpropan-1-amine?

The InChIKey is KVZXTLMUJGKMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3/c1-17-26(28-24(31)15-21(16-25(28)32)38-11-7-10-33-2)27(18-12-19(36-3)14-20(13-18)37-4)29(35-34-17)22-8-5-6-9-23(22)30/h5-6,8-9,12-16,33H,7,10-11H2,1-4H3.

What are the key properties of 3-[4-[5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)-3-methylpyridazin-4-yl]-3,5-difluorophenoxy]-N-methylpropan-1-amine?

3-[4-[5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)-3-methylpyridazin-4-yl]-3,5-difluorophenoxy]-N-methylpropan-1-amine has a molecular weight of 523.56 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)-3-methylpyridazin-4-yl]-3,5-difluorophenoxy]-N-methylpropan-1-amine is sourced from PubChem (CID 67223121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).