6-[[2,3-difluoro-4-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide

C36H36F8N6O5 — CID 118637297

About 6-[[2,3-difluoro-4-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide

6-[[2,3-difluoro-4-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide (PubChem CID 118637297) has the molecular formula C36H36F8N6O5 and a molecular weight of 784.70 g/mol. Its IUPAC name is 6-[[2,3-difluoro-4-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide.

Molecular Properties

• Compound Name: 6-[[2,3-difluoro-4-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide
• PubChem CID: 118637297
• Molecular Formula: C36H36F8N6O5
• Molecular Weight: 784.70 g/mol
• Exact Mass: 784.26
• IUPAC Name: 6-[[2,3-difluoro-4-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide
• SMILES: COCCN1CCCC1COc1ccc(CN2C(=O)C(C(=O)Nc3ccc(C(F)(F)F)cc3-c3cc(C(F)(F)F)ncn3)=C(O)C3(CCC3)N2C)c(F)c1F
• InChI: InChI=1S/C36H36F8N6O5/c1-48-34(10-4-11-34)31(51)28(32(52)47-24-8-7-21(35(39,40)41)15-23(24)25-16-27(36(42,43)44)46-19-45-25)33(53)50(48)17-20-6-9-26(30(38)29(20)37)55-18-22-5-3-12-49(22)13-14-54-2/h6-9,15-16,19,22,51H,3-5,10-14,17-18H2,1-2H3,(H,47,52)
• InChIKey: UWDXPBQNKOMMPX-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 120.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.70
LogP ≤ 5	6.51
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 6-[[2,3-difluoro-4-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide?

The IUPAC name of 6-[[2,3-difluoro-4-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide (CID 118637297) is 6-[[2,3-difluoro-4-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide.

What is the SMILES notation for 6-[[2,3-difluoro-4-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide?

The canonical SMILES for 6-[[2,3-difluoro-4-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide is COCCN1CCCC1COc1ccc(CN2C(=O)C(C(=O)Nc3ccc(C(F)(F)F)cc3-c3cc(C(F)(F)F)ncn3)=C(O)C3(CCC3)N2C)c(F)c1F.

What is the InChIKey of 6-[[2,3-difluoro-4-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide?

The InChIKey is UWDXPBQNKOMMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F8N6O5/c1-48-34(10-4-11-34)31(51)28(32(52)47-24-8-7-21(35(39,40)41)15-23(24)25-16-27(36(42,43)44)46-19-45-25)33(53)50(48)17-20-6-9-26(30(38)29(20)37)55-18-22-5-3-12-49(22)13-14-54-2/h6-9,15-16,19,22,51H,3-5,10-14,17-18H2,1-2H3,(H,47,52).

What are the key properties of 6-[[2,3-difluoro-4-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide?

6-[[2,3-difluoro-4-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide has a molecular weight of 784.70 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2,3-difluoro-4-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide is sourced from PubChem (CID 118637297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).