7-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-N-[2-[5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide

C36H38F8N6O5 — CID 85469630

About 7-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-N-[2-[5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide

7-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-N-[2-[5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide (PubChem CID 85469630) has the molecular formula C36H38F8N6O5 and a molecular weight of 786.72 g/mol. Its IUPAC name is 7-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-N-[2-[5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide.

Molecular Properties

• Compound Name: 7-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-N-[2-[5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
• PubChem CID: 85469630
• Molecular Formula: C36H38F8N6O5
• Molecular Weight: 786.72 g/mol
• Exact Mass: 786.28
• IUPAC Name: 7-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-N-[2-[5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
• SMILES: COCCN(C)CCOc1ccc(CN2C(=O)C(C(=O)Nc3ccc(C(F)(F)F)cc3-c3ncnc(C(F)(F)F)c3C)=C(O)C3(CCCC3)N2C)c(F)c1F
• InChI: InChI=1S/C36H38F8N6O5/c1-20-29(45-19-46-30(20)36(42,43)44)23-17-22(35(39,40)41)8-9-24(23)47-32(52)26-31(51)34(11-5-6-12-34)49(3)50(33(26)53)18-21-7-10-25(28(38)27(21)37)55-16-14-48(2)13-15-54-4/h7-10,17,19,51H,5-6,11-16,18H2,1-4H3,(H,47,52)
• InChIKey: WPYDMKWVAGJFQP-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 120.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.72
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-N-[2-[5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?

The IUPAC name of 7-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-N-[2-[5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide (CID 85469630) is 7-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-N-[2-[5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide.

What is the SMILES notation for 7-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-N-[2-[5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?

The canonical SMILES for 7-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-N-[2-[5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide is COCCN(C)CCOc1ccc(CN2C(=O)C(C(=O)Nc3ccc(C(F)(F)F)cc3-c3ncnc(C(F)(F)F)c3C)=C(O)C3(CCCC3)N2C)c(F)c1F.

What is the InChIKey of 7-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-N-[2-[5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?

The InChIKey is WPYDMKWVAGJFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F8N6O5/c1-20-29(45-19-46-30(20)36(42,43)44)23-17-22(35(39,40)41)8-9-24(23)47-32(52)26-31(51)34(11-5-6-12-34)49(3)50(33(26)53)18-21-7-10-25(28(38)27(21)37)55-16-14-48(2)13-15-54-4/h7-10,17,19,51H,5-6,11-16,18H2,1-4H3,(H,47,52).

What are the key properties of 7-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-N-[2-[5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?

7-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-N-[2-[5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide has a molecular weight of 786.72 g/mol, XLogP of 6.68, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-N-[2-[5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide is sourced from PubChem (CID 85469630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).