ethyl 7-[2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-5-azaspiro[2.5]octan-5-yl]heptanoate

C28H37F3N4O3 — CID 178140626

About ethyl 7-[2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-5-azaspiro[2.5]octan-5-yl]heptanoate

ethyl 7-[2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-5-azaspiro[2.5]octan-5-yl]heptanoate (PubChem CID 178140626) has the molecular formula C28H37F3N4O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is ethyl 7-[2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-5-azaspiro[2.5]octan-5-yl]heptanoate.

Molecular Properties

• Compound Name: ethyl 7-[2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-5-azaspiro[2.5]octan-5-yl]heptanoate
• PubChem CID: 178140626
• Molecular Formula: C28H37F3N4O3
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.28
• IUPAC Name: ethyl 7-[2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-5-azaspiro[2.5]octan-5-yl]heptanoate
• SMILES: CCOC(=O)CCCCCCN1CCCC2(CC2Nc2cc(C)c(-c3ccc(C(F)(F)F)cc3O)nn2)C1
• InChI: InChI=1S/C28H37F3N4O3/c1-3-38-25(37)9-6-4-5-7-13-35-14-8-12-27(18-35)17-23(27)32-24-15-19(2)26(34-33-24)21-11-10-20(16-22(21)36)28(29,30)31/h10-11,15-16,23,36H,3-9,12-14,17-18H2,1-2H3,(H,32,33)
• InChIKey: UBYJSEYDZDKTJJ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	5.96
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 ethyl 7-[2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-5-azaspiro[2.5]octan-5-yl]heptanoate?

The IUPAC name of ethyl 7-[2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-5-azaspiro[2.5]octan-5-yl]heptanoate (CID 178140626) is ethyl 7-[2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-5-azaspiro[2.5]octan-5-yl]heptanoate.

What is the SMILES notation for ethyl 7-[2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-5-azaspiro[2.5]octan-5-yl]heptanoate?

The canonical SMILES for ethyl 7-[2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-5-azaspiro[2.5]octan-5-yl]heptanoate is CCOC(=O)CCCCCCN1CCCC2(CC2Nc2cc(C)c(-c3ccc(C(F)(F)F)cc3O)nn2)C1.

What is the InChIKey of ethyl 7-[2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-5-azaspiro[2.5]octan-5-yl]heptanoate?

The InChIKey is UBYJSEYDZDKTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N4O3/c1-3-38-25(37)9-6-4-5-7-13-35-14-8-12-27(18-35)17-23(27)32-24-15-19(2)26(34-33-24)21-11-10-20(16-22(21)36)28(29,30)31/h10-11,15-16,23,36H,3-9,12-14,17-18H2,1-2H3,(H,32,33).

What are the key properties of ethyl 7-[2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-5-azaspiro[2.5]octan-5-yl]heptanoate?

ethyl 7-[2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-5-azaspiro[2.5]octan-5-yl]heptanoate has a molecular weight of 534.62 g/mol, XLogP of 5.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-5-azaspiro[2.5]octan-5-yl]heptanoate is sourced from PubChem (CID 178140626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).