6-[[2,3-difluoro-4-(1-morpholin-4-ylpropan-2-yloxy)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

C35H34F8N6O5 — CID 118637300

IUPAC6-[[2,3-difluoro-4-(1-morpholin-4-ylpropan-2-yloxy)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
SMILESCC(CN1CCOCC1)Oc1ccc(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
InChIInChI=1S/C35H34F8N6O5/c1-19(16-48-10-12-53-13-11-48)54-25-7-4-20(28(36)29(25)37)17-49-32(52)27(30(50)33(47(49)2)8-3-9-33)31(51)46-23-6-5-21(34(38,39)40)14-22(23)24-15-26(35(41,42)43)45-18-44-24/h4-7,14-15,18-19,50H,3,8-13,16-17H2,1-2H3,(H,46,51)
InChIKeyTWSIBVIYDJHHJP-UHFFFAOYSA-N
MW770.68 g/mol
LogP6.12
Rot. Bonds9

About 6-[[2,3-difluoro-4-(1-morpholin-4-ylpropan-2-yloxy)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-morpholin-4-ylpropan-2-yloxy)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 118637300) has the molecular formula C35H34F8N6O5 and a molecular weight of 770.68 g/mol. Its IUPAC name is 6-[[2,3-difluoro-4-(1-morpholin-4-ylpropan-2-yloxy)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 Name6-[[2,3-difluoro-4-(1-morpholin-4-ylpropan-2-yloxy)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 CID118637300
Molecular FormulaC35H34F8N6O5
Molecular Weight770.68 g/mol
Exact Mass770.25
IUPAC Name6-[[2,3-difluoro-4-(1-morpholin-4-ylpropan-2-yloxy)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
SMILESCC(CN1CCOCC1)Oc1ccc(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
InChIInChI=1S/C35H34F8N6O5/c1-19(16-48-10-12-53-13-11-48)54-25-7-4-20(28(36)29(25)37)17-49-32(52)27(30(50)33(47(49)2)8-3-9-33)31(51)46-23-6-5-21(34(38,39)40)14-22(23)24-15-26(35(41,42)43)45-18-44-24/h4-7,14-15,18-19,50H,3,8-13,16-17H2,1-2H3,(H,46,51)
InChIKeyTWSIBVIYDJHHJP-UHFFFAOYSA-N
XLogP6.12
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.68
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[[2,3-difluoro-4-(1-morpholin-4-ylpropan-2-yloxy)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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[2,3-difluoro-4-(1-morpholin-4-ylpropan-2-yloxy)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-morpholin-4-ylpropan-2-yloxy)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 118637300) is 6-[[2,3-difluoro-4-(1-morpholin-4-ylpropan-2-yloxy)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-morpholin-4-ylpropan-2-yloxy)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-morpholin-4-ylpropan-2-yloxy)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 CC(CN1CCOCC1)Oc1ccc(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-morpholin-4-ylpropan-2-yloxy)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 TWSIBVIYDJHHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F8N6O5/c1-19(16-48-10-12-53-13-11-48)54-25-7-4-20(28(36)29(25)37)17-49-32(52)27(30(50)33(47(49)2)8-3-9-33)31(51)46-23-6-5-21(34(38,39)40)14-22(23)24-15-26(35(41,42)43)45-18-44-24/h4-7,14-15,18-19,50H,3,8-13,16-17H2,1-2H3,(H,46,51).
What are the key properties of 6-[[2,3-difluoro-4-(1-morpholin-4-ylpropan-2-yloxy)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-morpholin-4-ylpropan-2-yloxy)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 770.68 g/mol, XLogP of 6.12, 9 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-morpholin-4-ylpropan-2-yloxy)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 118637300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).