2-[(4R)-6-(difluoromethoxy)-4-[[5-fluoro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]hexyl]-7-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one

C32H45BF4N4O6Si — CID 170520395

IUPAC2-[(4R)-6-(difluoromethoxy)-4-[[5-fluoro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]hexyl]-7-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
SMILESCC1(C)OB(c2cc3ccn(CCC[C@H](CCOC(F)F)Nc4cnn(COCC[Si](C)(C)C)c(=O)c4F)c(=O)c3cc2F)OC1(C)C
InChIInChI=1S/C32H45BF4N4O6Si/c1-31(2)32(3,4)47-33(46-31)24-17-21-10-13-40(28(42)23(21)18-25(24)34)12-8-9-22(11-14-45-30(36)37)39-26-19-38-41(29(43)27(26)35)20-44-15-16-48(5,6)7/h10,13,17-19,22,30,39H,8-9,11-12,14-16,20H2,1-7H3/t22-/m1/s1
InChIKeyIFXHZTMNSTWNJX-JOCHJYFZSA-N
MW696.62 g/mol
LogP5.34
Rot. Bonds16

About 2-[(4R)-6-(difluoromethoxy)-4-[[5-fluoro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]hexyl]-7-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one

2-[(4R)-6-(difluoromethoxy)-4-[[5-fluoro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]hexyl]-7-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one (PubChem CID 170520395) has the molecular formula C32H45BF4N4O6Si and a molecular weight of 696.62 g/mol. Its IUPAC name is 2-[(4R)-6-(difluoromethoxy)-4-[[5-fluoro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]hexyl]-7-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one.

Molecular Properties

Compound Name2-[(4R)-6-(difluoromethoxy)-4-[[5-fluoro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]hexyl]-7-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
PubChem CID170520395
Molecular FormulaC32H45BF4N4O6Si
Molecular Weight696.62 g/mol
Exact Mass696.31
IUPAC Name2-[(4R)-6-(difluoromethoxy)-4-[[5-fluoro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]hexyl]-7-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
SMILESCC1(C)OB(c2cc3ccn(CCC[C@H](CCOC(F)F)Nc4cnn(COCC[Si](C)(C)C)c(=O)c4F)c(=O)c3cc2F)OC1(C)C
InChIInChI=1S/C32H45BF4N4O6Si/c1-31(2)32(3,4)47-33(46-31)24-17-21-10-13-40(28(42)23(21)18-25(24)34)12-8-9-22(11-14-45-30(36)37)39-26-19-38-41(29(43)27(26)35)20-44-15-16-48(5,6)7/h10,13,17-19,22,30,39H,8-9,11-12,14-16,20H2,1-7H3/t22-/m1/s1
InChIKeyIFXHZTMNSTWNJX-JOCHJYFZSA-N
XLogP5.34
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.62
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(4R)-6-(difluoromethoxy)-4-[[5-fluoro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]hexyl]-7-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one with MolForge

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Related Compounds

6-bromo-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one
CID 174054372
6-bromo-8-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
CID 174054592
6-bromo-7-fluoro-2-[[(1R,2R)-2-[(1S)-1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl]cyclopropyl]methyl]isoquinolin-1-one
CID 169119282
6-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one
CID 174054390
2-[[5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 90419544
7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]quinazolin-4-one
CID 174145547
2-[[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 163233343
2-[[4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 163251863
6-[5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
CID 170385771
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazole-6-carbaldehyde
CID 175411228
trimethyl-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl]silane
CID 71280066
trimethyl-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]methoxy]ethyl]silane
CID 169306021

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-6-(difluoromethoxy)-4-[[5-fluoro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]hexyl]-7-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
The IUPAC name of 2-[(4R)-6-(difluoromethoxy)-4-[[5-fluoro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]hexyl]-7-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one (CID 170520395) is 2-[(4R)-6-(difluoromethoxy)-4-[[5-fluoro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]hexyl]-7-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one.
What is the SMILES notation for 2-[(4R)-6-(difluoromethoxy)-4-[[5-fluoro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]hexyl]-7-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
The canonical SMILES for 2-[(4R)-6-(difluoromethoxy)-4-[[5-fluoro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]hexyl]-7-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one is CC1(C)OB(c2cc3ccn(CCC[C@H](CCOC(F)F)Nc4cnn(COCC[Si](C)(C)C)c(=O)c4F)c(=O)c3cc2F)OC1(C)C.
What is the InChIKey of 2-[(4R)-6-(difluoromethoxy)-4-[[5-fluoro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]hexyl]-7-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
The InChIKey is IFXHZTMNSTWNJX-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H45BF4N4O6Si/c1-31(2)32(3,4)47-33(46-31)24-17-21-10-13-40(28(42)23(21)18-25(24)34)12-8-9-22(11-14-45-30(36)37)39-26-19-38-41(29(43)27(26)35)20-44-15-16-48(5,6)7/h10,13,17-19,22,30,39H,8-9,11-12,14-16,20H2,1-7H3/t22-/m1/s1.
What are the key properties of 2-[(4R)-6-(difluoromethoxy)-4-[[5-fluoro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]hexyl]-7-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
2-[(4R)-6-(difluoromethoxy)-4-[[5-fluoro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]hexyl]-7-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one has a molecular weight of 696.62 g/mol, XLogP of 5.34, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-6-(difluoromethoxy)-4-[[5-fluoro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]hexyl]-7-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one is sourced from PubChem (CID 170520395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).