3-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-6-[5-ethenyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboximidoyl]-2-fluoro-N-(2-trimethylsilylethoxymethyl)aniline

C37H47F4N5O5SSi2 — CID 167616506

IUPAC3-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-6-[5-ethenyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboximidoyl]-2-fluoro-N-(2-trimethylsilylethoxymethyl)aniline
SMILES[H]/N=C(/c1ccc(-c2c(F)ccc(CS(=O)(=O)c3cc(F)cnc3OC)c2F)c(F)c1NCOCC[Si](C)(C)C)c1ncc(C=C)n1COCC[Si](C)(C)C
InChIInChI=1S/C37H47F4N5O5SSi2/c1-9-26-20-43-36(46(26)23-51-15-17-54(6,7)8)34(42)28-12-11-27(33(41)35(28)45-22-50-14-16-53(3,4)5)31-29(39)13-10-24(32(31)40)21-52(47,48)30-18-25(38)19-44-37(30)49-2/h9-13,18-20,42,45H,1,14-17,21-23H2,2-8H3/b42-34-
InChIKeyLUZBHQKGUIVXSA-OEXHGEGMSA-N
MW806.04 g/mol
LogP8.58
Rot. Bonds19

About 3-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-6-[5-ethenyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboximidoyl]-2-fluoro-N-(2-trimethylsilylethoxymethyl)aniline

3-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-6-[5-ethenyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboximidoyl]-2-fluoro-N-(2-trimethylsilylethoxymethyl)aniline (PubChem CID 167616506) has the molecular formula C37H47F4N5O5SSi2 and a molecular weight of 806.04 g/mol. Its IUPAC name is 3-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-6-[5-ethenyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboximidoyl]-2-fluoro-N-(2-trimethylsilylethoxymethyl)aniline.

Molecular Properties

Compound Name3-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-6-[5-ethenyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboximidoyl]-2-fluoro-N-(2-trimethylsilylethoxymethyl)aniline
PubChem CID167616506
Molecular FormulaC37H47F4N5O5SSi2
Molecular Weight806.04 g/mol
Exact Mass805.28
IUPAC Name3-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-6-[5-ethenyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboximidoyl]-2-fluoro-N-(2-trimethylsilylethoxymethyl)aniline
SMILES[H]/N=C(/c1ccc(-c2c(F)ccc(CS(=O)(=O)c3cc(F)cnc3OC)c2F)c(F)c1NCOCC[Si](C)(C)C)c1ncc(C=C)n1COCC[Si](C)(C)C
InChIInChI=1S/C37H47F4N5O5SSi2/c1-9-26-20-43-36(46(26)23-51-15-17-54(6,7)8)34(42)28-12-11-27(33(41)35(28)45-22-50-14-16-53(3,4)5)31-29(39)13-10-24(32(31)40)21-52(47,48)30-18-25(38)19-44-37(30)49-2/h9-13,18-20,42,45H,1,14-17,21-23H2,2-8H3/b42-34-
InChIKeyLUZBHQKGUIVXSA-OEXHGEGMSA-N
XLogP8.58
TPSA128.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.04
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-6-[5-ethenyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboximidoyl]-2-fluoro-N-(2-trimethylsilylethoxymethyl)aniline with MolForge

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Related Compounds

1-[2-[2-amino-4-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-3-fluorobenzenecarboximidoyl]-1H-imidazol-5-yl]ethane-1,2-diol
CID 167601882
6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-N-[3-(dimethylamino)propyl]-7-fluoro-2H-indazole-3-carboxamide
CID 167549858
6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-3-(1H-imidazol-2-yl)-2H-indazole
CID 167680017
N-[2,4-difluoro-3-[5-fluoro-1-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide
CID 164594495
methyl 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-2H-indazole-3-carboxylate
CID 167568213
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-N-[3-(dimethylamino)propyl]-7-fluoro-2H-indazole-3-carboxamide
CID 167562209
6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide
CID 167610209
1-[6-[2,6-difluoro-3-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]sulfonylmethyl]phenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one
CID 167675368
N-[3-[[3-(1,1-difluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide
CID 171465839
6-[2,6-difluoro-3-[(5-fluoro-2-methyl-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(1,2-oxazol-4-yl)-2H-indazole-3-carboxamide
CID 167570292
N-[3-[3-[5-cyano-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]-7-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazol-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide
CID 167251427
N-[(2S)-2,3-dihydroxypropyl]-7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-2H-indazole-3-carboxamide
CID 167551793

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-6-[5-ethenyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboximidoyl]-2-fluoro-N-(2-trimethylsilylethoxymethyl)aniline?
The IUPAC name of 3-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-6-[5-ethenyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboximidoyl]-2-fluoro-N-(2-trimethylsilylethoxymethyl)aniline (CID 167616506) is 3-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-6-[5-ethenyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboximidoyl]-2-fluoro-N-(2-trimethylsilylethoxymethyl)aniline.
What is the SMILES notation for 3-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-6-[5-ethenyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboximidoyl]-2-fluoro-N-(2-trimethylsilylethoxymethyl)aniline?
The canonical SMILES for 3-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-6-[5-ethenyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboximidoyl]-2-fluoro-N-(2-trimethylsilylethoxymethyl)aniline is [H]/N=C(/c1ccc(-c2c(F)ccc(CS(=O)(=O)c3cc(F)cnc3OC)c2F)c(F)c1NCOCC[Si](C)(C)C)c1ncc(C=C)n1COCC[Si](C)(C)C.
What is the InChIKey of 3-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-6-[5-ethenyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboximidoyl]-2-fluoro-N-(2-trimethylsilylethoxymethyl)aniline?
The InChIKey is LUZBHQKGUIVXSA-OEXHGEGMSA-N. The full InChI is InChI=1S/C37H47F4N5O5SSi2/c1-9-26-20-43-36(46(26)23-51-15-17-54(6,7)8)34(42)28-12-11-27(33(41)35(28)45-22-50-14-16-53(3,4)5)31-29(39)13-10-24(32(31)40)21-52(47,48)30-18-25(38)19-44-37(30)49-2/h9-13,18-20,42,45H,1,14-17,21-23H2,2-8H3/b42-34-.
What are the key properties of 3-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-6-[5-ethenyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboximidoyl]-2-fluoro-N-(2-trimethylsilylethoxymethyl)aniline?
3-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-6-[5-ethenyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboximidoyl]-2-fluoro-N-(2-trimethylsilylethoxymethyl)aniline has a molecular weight of 806.04 g/mol, XLogP of 8.58, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-6-[5-ethenyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboximidoyl]-2-fluoro-N-(2-trimethylsilylethoxymethyl)aniline is sourced from PubChem (CID 167616506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).