N-[2-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-7-[[2,3-difluoro-5-iodo-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide

C36H38F7IN6O5 — CID 118671172

IUPACN-[2-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-7-[[2,3-difluoro-5-iodo-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
SMILESCOCCN(C)CCOc1c(I)cc(CN2C(=O)C(C(=O)Nc3ccc(C(F)(F)F)cc3-c3cc(C(C)(F)F)ncn3)=C(O)C3(CCCC3)N2C)c(F)c1F
InChIInChI=1S/C36H38F7IN6O5/c1-34(39,40)26-17-25(45-19-46-26)22-16-21(36(41,42)43)7-8-24(22)47-32(52)27-31(51)35(9-5-6-10-35)49(3)50(33(27)53)18-20-15-23(44)30(29(38)28(20)37)55-14-12-48(2)11-13-54-4/h7-8,15-17,19,51H,5-6,9-14,18H2,1-4H3,(H,47,52)
InChIKeyBEEGGPFIKOPTAH-UHFFFAOYSA-N
MW894.63 g/mol
LogP7.07
Rot. Bonds13

About N-[2-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-7-[[2,3-difluoro-5-iodo-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide

N-[2-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-7-[[2,3-difluoro-5-iodo-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide (PubChem CID 118671172) has the molecular formula C36H38F7IN6O5 and a molecular weight of 894.63 g/mol. Its IUPAC name is N-[2-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-7-[[2,3-difluoro-5-iodo-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide.

Molecular Properties

Compound NameN-[2-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-7-[[2,3-difluoro-5-iodo-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
PubChem CID118671172
Molecular FormulaC36H38F7IN6O5
Molecular Weight894.63 g/mol
Exact Mass894.18
IUPAC NameN-[2-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-7-[[2,3-difluoro-5-iodo-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
SMILESCOCCN(C)CCOc1c(I)cc(CN2C(=O)C(C(=O)Nc3ccc(C(F)(F)F)cc3-c3cc(C(C)(F)F)ncn3)=C(O)C3(CCCC3)N2C)c(F)c1F
InChIInChI=1S/C36H38F7IN6O5/c1-34(39,40)26-17-25(45-19-46-26)22-16-21(36(41,42)43)7-8-24(22)47-32(52)27-31(51)35(9-5-6-10-35)49(3)50(33(27)53)18-20-15-23(44)30(29(38)28(20)37)55-14-12-48(2)11-13-54-4/h7-8,15-17,19,51H,5-6,9-14,18H2,1-4H3,(H,47,52)
InChIKeyBEEGGPFIKOPTAH-UHFFFAOYSA-N
XLogP7.07
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.63
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-7-[[2,3-difluoro-5-iodo-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?
The IUPAC name of N-[2-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-7-[[2,3-difluoro-5-iodo-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide (CID 118671172) is N-[2-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-7-[[2,3-difluoro-5-iodo-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide.
What is the SMILES notation for N-[2-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-7-[[2,3-difluoro-5-iodo-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?
The canonical SMILES for N-[2-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-7-[[2,3-difluoro-5-iodo-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide is COCCN(C)CCOc1c(I)cc(CN2C(=O)C(C(=O)Nc3ccc(C(F)(F)F)cc3-c3cc(C(C)(F)F)ncn3)=C(O)C3(CCCC3)N2C)c(F)c1F.
What is the InChIKey of N-[2-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-7-[[2,3-difluoro-5-iodo-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?
The InChIKey is BEEGGPFIKOPTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F7IN6O5/c1-34(39,40)26-17-25(45-19-46-26)22-16-21(36(41,42)43)7-8-24(22)47-32(52)27-31(51)35(9-5-6-10-35)49(3)50(33(27)53)18-20-15-23(44)30(29(38)28(20)37)55-14-12-48(2)11-13-54-4/h7-8,15-17,19,51H,5-6,9-14,18H2,1-4H3,(H,47,52).
What are the key properties of N-[2-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-7-[[2,3-difluoro-5-iodo-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?
N-[2-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-7-[[2,3-difluoro-5-iodo-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide has a molecular weight of 894.63 g/mol, XLogP of 7.07, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-4-(trifluoromethyl)phenyl]-7-[[2,3-difluoro-5-iodo-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide is sourced from PubChem (CID 118671172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).