methyl 3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-(3-methoxypropyl)-3-(nonan-3-ylamino)pyridazin-4-yl]propanoate

C28H40F3N3O4 — CID 177046474

About methyl 3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-(3-methoxypropyl)-3-(nonan-3-ylamino)pyridazin-4-yl]propanoate

methyl 3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-(3-methoxypropyl)-3-(nonan-3-ylamino)pyridazin-4-yl]propanoate (PubChem CID 177046474) has the molecular formula C28H40F3N3O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is methyl 3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-(3-methoxypropyl)-3-(nonan-3-ylamino)pyridazin-4-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-(3-methoxypropyl)-3-(nonan-3-ylamino)pyridazin-4-yl]propanoate
• PubChem CID: 177046474
• Molecular Formula: C28H40F3N3O4
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.30
• IUPAC Name: methyl 3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-(3-methoxypropyl)-3-(nonan-3-ylamino)pyridazin-4-yl]propanoate
• SMILES: CCCCCCC(CC)Nc1nnc(-c2ccc(C(F)(F)F)cc2O)c(CCCOC)c1CCC(=O)OC
• InChI: InChI=1S/C28H40F3N3O4/c1-5-7-8-9-11-20(6-2)32-27-22(15-16-25(36)38-4)21(12-10-17-37-3)26(33-34-27)23-14-13-19(18-24(23)35)28(29,30)31/h13-14,18,20,35H,5-12,15-17H2,1-4H3,(H,32,34)
• InChIKey: KNLRQAPMMMJCOC-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-(3-methoxypropyl)-3-(nonan-3-ylamino)pyridazin-4-yl]propanoate?

The IUPAC name of methyl 3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-(3-methoxypropyl)-3-(nonan-3-ylamino)pyridazin-4-yl]propanoate (CID 177046474) is methyl 3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-(3-methoxypropyl)-3-(nonan-3-ylamino)pyridazin-4-yl]propanoate.

What is the SMILES notation for methyl 3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-(3-methoxypropyl)-3-(nonan-3-ylamino)pyridazin-4-yl]propanoate?

The canonical SMILES for methyl 3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-(3-methoxypropyl)-3-(nonan-3-ylamino)pyridazin-4-yl]propanoate is CCCCCCC(CC)Nc1nnc(-c2ccc(C(F)(F)F)cc2O)c(CCCOC)c1CCC(=O)OC.

What is the InChIKey of methyl 3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-(3-methoxypropyl)-3-(nonan-3-ylamino)pyridazin-4-yl]propanoate?

The InChIKey is KNLRQAPMMMJCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F3N3O4/c1-5-7-8-9-11-20(6-2)32-27-22(15-16-25(36)38-4)21(12-10-17-37-3)26(33-34-27)23-14-13-19(18-24(23)35)28(29,30)31/h13-14,18,20,35H,5-12,15-17H2,1-4H3,(H,32,34).

What are the key properties of methyl 3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-(3-methoxypropyl)-3-(nonan-3-ylamino)pyridazin-4-yl]propanoate?

methyl 3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-(3-methoxypropyl)-3-(nonan-3-ylamino)pyridazin-4-yl]propanoate has a molecular weight of 539.64 g/mol, XLogP of 6.71, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-(3-methoxypropyl)-3-(nonan-3-ylamino)pyridazin-4-yl]propanoate is sourced from PubChem (CID 177046474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).