tert-butyl 2-[[3-chloro-4-[5-chloro-2-(5-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]sulfonyl-[(2,4-dimethoxyphenyl)methyl]amino]acetate

C35H43Cl2FN4O7SSi — CID 176706670

IUPACtert-butyl 2-[[3-chloro-4-[5-chloro-2-(5-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]sulfonyl-[(2,4-dimethoxyphenyl)methyl]amino]acetate
SMILESCOc1ccc(CN(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccc(-c3nc(-c4ccc(F)cn4)n(COCC[Si](C)(C)C)c3Cl)c(Cl)c2)c(OC)c1
InChIInChI=1S/C35H43Cl2FN4O7SSi/c1-35(2,3)49-31(43)21-41(20-23-9-11-25(46-4)17-30(23)47-5)50(44,45)26-12-13-27(28(36)18-26)32-33(37)42(22-48-15-16-51(6,7)8)34(40-32)29-14-10-24(38)19-39-29/h9-14,17-19H,15-16,20-22H2,1-8H3
InChIKeyYXZZBLWBQFLOEA-UHFFFAOYSA-N
MW781.81 g/mol
LogP7.92
Rot. Bonds15

About tert-butyl 2-[[3-chloro-4-[5-chloro-2-(5-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]sulfonyl-[(2,4-dimethoxyphenyl)methyl]amino]acetate

tert-butyl 2-[[3-chloro-4-[5-chloro-2-(5-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]sulfonyl-[(2,4-dimethoxyphenyl)methyl]amino]acetate (PubChem CID 176706670) has the molecular formula C35H43Cl2FN4O7SSi and a molecular weight of 781.81 g/mol. Its IUPAC name is tert-butyl 2-[[3-chloro-4-[5-chloro-2-(5-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]sulfonyl-[(2,4-dimethoxyphenyl)methyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-chloro-4-[5-chloro-2-(5-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]sulfonyl-[(2,4-dimethoxyphenyl)methyl]amino]acetate
PubChem CID176706670
Molecular FormulaC35H43Cl2FN4O7SSi
Molecular Weight781.81 g/mol
Exact Mass780.20
IUPAC Nametert-butyl 2-[[3-chloro-4-[5-chloro-2-(5-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]sulfonyl-[(2,4-dimethoxyphenyl)methyl]amino]acetate
SMILESCOc1ccc(CN(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccc(-c3nc(-c4ccc(F)cn4)n(COCC[Si](C)(C)C)c3Cl)c(Cl)c2)c(OC)c1
InChIInChI=1S/C35H43Cl2FN4O7SSi/c1-35(2,3)49-31(43)21-41(20-23-9-11-25(46-4)17-30(23)47-5)50(44,45)26-12-13-27(28(36)18-26)32-33(37)42(22-48-15-16-51(6,7)8)34(40-32)29-14-10-24(38)19-39-29/h9-14,17-19H,15-16,20-22H2,1-8H3
InChIKeyYXZZBLWBQFLOEA-UHFFFAOYSA-N
XLogP7.92
TPSA122.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.81
LogP ≤ 57.92
H-Bond Donors ≤ 50
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 tert-butyl 2-[[3-chloro-4-[5-chloro-2-(5-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]sulfonyl-[(2,4-dimethoxyphenyl)methyl]amino]acetate with MolForge

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Related Compounds

2-[[5-chloro-2-(5-fluoro-2-pyridinyl)-4-iodoimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 176706396
tert-butyl 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetate
CID 156851734
tert-butyl 2-[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetate
CID 100984414
tert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate
CID 54356307
2-[[5-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-4-yl)-4-chloro-2-(5-fluoro-2-pyridinyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 176706718
tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate
CID 176706679
2-chloro-5-(diethylsulfamoyl)-N-[(2,4-dimethoxyphenyl)methyl]benzamide
CID 46387538
N-cyclopropyl-5-(diethylsulfamoyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-methylbenzamide
CID 32588710
tert-butyl 2-[(2,5-difluorophenyl)methyl-[4-(4-oxopiperidin-1-yl)phenyl]sulfonylamino]acetate
CID 22713344
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[ethyl(methyl)amino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 175352886
N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propane-2-sulfonamide
CID 167428081
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide
CID 8797806

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-chloro-4-[5-chloro-2-(5-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]sulfonyl-[(2,4-dimethoxyphenyl)methyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[3-chloro-4-[5-chloro-2-(5-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]sulfonyl-[(2,4-dimethoxyphenyl)methyl]amino]acetate (CID 176706670) is tert-butyl 2-[[3-chloro-4-[5-chloro-2-(5-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]sulfonyl-[(2,4-dimethoxyphenyl)methyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-chloro-4-[5-chloro-2-(5-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]sulfonyl-[(2,4-dimethoxyphenyl)methyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[3-chloro-4-[5-chloro-2-(5-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]sulfonyl-[(2,4-dimethoxyphenyl)methyl]amino]acetate is COc1ccc(CN(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccc(-c3nc(-c4ccc(F)cn4)n(COCC[Si](C)(C)C)c3Cl)c(Cl)c2)c(OC)c1.
What is the InChIKey of tert-butyl 2-[[3-chloro-4-[5-chloro-2-(5-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]sulfonyl-[(2,4-dimethoxyphenyl)methyl]amino]acetate?
The InChIKey is YXZZBLWBQFLOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43Cl2FN4O7SSi/c1-35(2,3)49-31(43)21-41(20-23-9-11-25(46-4)17-30(23)47-5)50(44,45)26-12-13-27(28(36)18-26)32-33(37)42(22-48-15-16-51(6,7)8)34(40-32)29-14-10-24(38)19-39-29/h9-14,17-19H,15-16,20-22H2,1-8H3.
What are the key properties of tert-butyl 2-[[3-chloro-4-[5-chloro-2-(5-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]sulfonyl-[(2,4-dimethoxyphenyl)methyl]amino]acetate?
tert-butyl 2-[[3-chloro-4-[5-chloro-2-(5-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]sulfonyl-[(2,4-dimethoxyphenyl)methyl]amino]acetate has a molecular weight of 781.81 g/mol, XLogP of 7.92, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-chloro-4-[5-chloro-2-(5-fluoro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]sulfonyl-[(2,4-dimethoxyphenyl)methyl]amino]acetate is sourced from PubChem (CID 176706670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).