7-[[2,3-difluoro-4-[2-[(2-methyloxetan-3-yl)amino]ethoxy]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

C35H34F8N6O5 — CID 118624030

IUPAC7-[[2,3-difluoro-4-[2-[(2-methyloxetan-3-yl)amino]ethoxy]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
SMILESCC1OCC1NCCOc1ccc(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/C35H34F8N6O5/c1-18-24(16-54-18)44-11-12-53-25-8-5-19(28(36)29(25)37)15-49-32(52)27(30(50)33(48(49)2)9-3-4-10-33)31(51)47-22-7-6-20(34(38,39)40)13-21(22)23-14-26(35(41,42)43)46-17-45-23/h5-8,13-14,17-18,24,44,50H,3-4,9-12,15-16H2,1-2H3,(H,47,51)
InChIKeyRYBMPQBAQVMPSN-UHFFFAOYSA-N
MW770.68 g/mol
LogP6.17
Rot. Bonds10

About 7-[[2,3-difluoro-4-[2-[(2-methyloxetan-3-yl)amino]ethoxy]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-methyloxetan-3-yl)amino]ethoxy]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 118624030) has the molecular formula C35H34F8N6O5 and a molecular weight of 770.68 g/mol. Its IUPAC name is 7-[[2,3-difluoro-4-[2-[(2-methyloxetan-3-yl)amino]ethoxy]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-methyloxetan-3-yl)amino]ethoxy]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 CID118624030
Molecular FormulaC35H34F8N6O5
Molecular Weight770.68 g/mol
Exact Mass770.25
IUPAC Name7-[[2,3-difluoro-4-[2-[(2-methyloxetan-3-yl)amino]ethoxy]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
SMILESCC1OCC1NCCOc1ccc(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/C35H34F8N6O5/c1-18-24(16-54-18)44-11-12-53-25-8-5-19(28(36)29(25)37)15-49-32(52)27(30(50)33(48(49)2)9-3-4-10-33)31(51)47-22-7-6-20(34(38,39)40)13-21(22)23-14-26(35(41,42)43)46-17-45-23/h5-8,13-14,17-18,24,44,50H,3-4,9-12,15-16H2,1-2H3,(H,47,51)
InChIKeyRYBMPQBAQVMPSN-UHFFFAOYSA-N
XLogP6.17
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.68
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[[2,3-difluoro-4-[2-[(2-methyloxetan-3-yl)amino]ethoxy]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-methyloxetan-3-yl)amino]ethoxy]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-methyloxetan-3-yl)amino]ethoxy]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 118624030) is 7-[[2,3-difluoro-4-[2-[(2-methyloxetan-3-yl)amino]ethoxy]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-methyloxetan-3-yl)amino]ethoxy]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-methyloxetan-3-yl)amino]ethoxy]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 CC1OCC1NCCOc1ccc(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-methyloxetan-3-yl)amino]ethoxy]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 RYBMPQBAQVMPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F8N6O5/c1-18-24(16-54-18)44-11-12-53-25-8-5-19(28(36)29(25)37)15-49-32(52)27(30(50)33(48(49)2)9-3-4-10-33)31(51)47-22-7-6-20(34(38,39)40)13-21(22)23-14-26(35(41,42)43)46-17-45-23/h5-8,13-14,17-18,24,44,50H,3-4,9-12,15-16H2,1-2H3,(H,47,51).
What are the key properties of 7-[[2,3-difluoro-4-[2-[(2-methyloxetan-3-yl)amino]ethoxy]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-methyloxetan-3-yl)amino]ethoxy]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 770.68 g/mol, XLogP of 6.17, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2,3-difluoro-4-[2-[(2-methyloxetan-3-yl)amino]ethoxy]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 118624030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).