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

C34H35F8N7O4 — CID 90433869

IUPAC7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
SMILESCN(CCO)CCNc1ccc(CN2C(=O)C(C(=O)Nc3ccc(C(F)(F)F)cc3-c3cc(C(F)(F)F)ncn3)=C(O)C3(CCCC3)N2C)c(F)c1F
InChIInChI=1S/C34H35F8N7O4/c1-47(13-14-50)12-11-43-23-7-5-19(27(35)28(23)36)17-49-31(53)26(29(51)32(48(49)2)9-3-4-10-32)30(52)46-22-8-6-20(33(37,38)39)15-21(22)24-16-25(34(40,41)42)45-18-44-24/h5-8,15-16,18,43,50-51H,3-4,9-14,17H2,1-2H3,(H,46,52)
InChIKeyAUEJEKOFTQQCDA-UHFFFAOYSA-N
MW757.68 g/mol
LogP5.75
Rot. Bonds11

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

7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide (PubChem CID 90433869) has the molecular formula C34H35F8N7O4 and a molecular weight of 757.68 g/mol. Its IUPAC name is 7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide.

Molecular Properties

Compound Name7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
PubChem CID90433869
Molecular FormulaC34H35F8N7O4
Molecular Weight757.68 g/mol
Exact Mass757.26
IUPAC Name7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
SMILESCN(CCO)CCNc1ccc(CN2C(=O)C(C(=O)Nc3ccc(C(F)(F)F)cc3-c3cc(C(F)(F)F)ncn3)=C(O)C3(CCCC3)N2C)c(F)c1F
InChIInChI=1S/C34H35F8N7O4/c1-47(13-14-50)12-11-43-23-7-5-19(27(35)28(23)36)17-49-31(53)26(29(51)32(48(49)2)9-3-4-10-32)30(52)46-22-8-6-20(33(37,38)39)15-21(22)24-16-25(34(40,41)42)45-18-44-24/h5-8,15-16,18,43,50-51H,3-4,9-14,17H2,1-2H3,(H,46,52)
InChIKeyAUEJEKOFTQQCDA-UHFFFAOYSA-N
XLogP5.75
TPSA134.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.68
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?
The IUPAC name of 7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide (CID 90433869) is 7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide.
What is the SMILES notation for 7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?
The canonical SMILES for 7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide is CN(CCO)CCNc1ccc(CN2C(=O)C(C(=O)Nc3ccc(C(F)(F)F)cc3-c3cc(C(F)(F)F)ncn3)=C(O)C3(CCCC3)N2C)c(F)c1F.
What is the InChIKey of 7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?
The InChIKey is AUEJEKOFTQQCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F8N7O4/c1-47(13-14-50)12-11-43-23-7-5-19(27(35)28(23)36)17-49-31(53)26(29(51)32(48(49)2)9-3-4-10-32)30(52)46-22-8-6-20(33(37,38)39)15-21(22)24-16-25(34(40,41)42)45-18-44-24/h5-8,15-16,18,43,50-51H,3-4,9-14,17H2,1-2H3,(H,46,52).
What are the key properties of 7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?
7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide has a molecular weight of 757.68 g/mol, XLogP of 5.75, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2,3-difluoro-4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide is sourced from PubChem (CID 90433869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).