6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-N,N-dimethyl-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)indazole-1-sulfonamide

C29H39FN6O4SSi — CID 146167606

IUPAC6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-N,N-dimethyl-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)indazole-1-sulfonamide
SMILESCCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CNCC4)nn(S(=O)(=O)N(C)C)c2c1
InChIInChI=1S/C29H39FN6O4SSi/c1-7-19-15-27(40-18-39-12-13-42(4,5)6)23(30)16-22(19)20-8-9-21-26(14-20)36(41(37,38)35(2)3)34-28(21)29-32-24-10-11-31-17-25(24)33-29/h8-9,14-16,31H,7,10-13,17-18H2,1-6H3,(H,32,33)
InChIKeyAYSJVGGVIUXPFW-UHFFFAOYSA-N
MW614.82 g/mol
LogP4.79
Rot. Bonds11

About 6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-N,N-dimethyl-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)indazole-1-sulfonamide

6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-N,N-dimethyl-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)indazole-1-sulfonamide (PubChem CID 146167606) has the molecular formula C29H39FN6O4SSi and a molecular weight of 614.82 g/mol. Its IUPAC name is 6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-N,N-dimethyl-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)indazole-1-sulfonamide.

Molecular Properties

Compound Name6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-N,N-dimethyl-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)indazole-1-sulfonamide
PubChem CID146167606
Molecular FormulaC29H39FN6O4SSi
Molecular Weight614.82 g/mol
Exact Mass614.25
IUPAC Name6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-N,N-dimethyl-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)indazole-1-sulfonamide
SMILESCCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CNCC4)nn(S(=O)(=O)N(C)C)c2c1
InChIInChI=1S/C29H39FN6O4SSi/c1-7-19-15-27(40-18-39-12-13-42(4,5)6)23(30)16-22(19)20-8-9-21-26(14-20)36(41(37,38)35(2)3)34-28(21)29-32-24-10-11-31-17-25(24)33-29/h8-9,14-16,31H,7,10-13,17-18H2,1-6H3,(H,32,33)
InChIKeyAYSJVGGVIUXPFW-UHFFFAOYSA-N
XLogP4.79
TPSA114.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.82
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-[[5-ethyl-2-fluoro-4-[3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-6-yl]phenoxy]methoxy]ethyl-trimethylsilane
CID 146167584
2-[6-(2-Ethyl-5-fluoro-4-methoxy-phenyl)-1-(tetrahydro-pyran-2-yl)-1H-indazol-3-yl]-1-(2-trimethylsilanyl-ethoxymethyl)-1,4,6,7-tetrahydro-imidazo[4,5-c]pyridine-5-carboxylic acid tert-butyl ester
CID 71237937
2-[[3-(1H-benzimidazol-2-yl)-5-[2,4-difluoro-6-(2-trimethylsilylethoxymethoxy)phenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 135718570
2-[[3-(1H-benzimidazol-2-yl)-5-[2,6-difluoro-3-(2-trimethylsilylethoxymethoxy)phenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 135718571
2-[[3-(1H-benzimidazol-2-yl)-5-[2,6-difluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 135718572
2-Fluoro-4-{3-[5-(4-methoxy-benzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]-1H indazol-6-yl}-5-(2,2,2-trifluoro-ethyl)-phenol
CID 136263923
2-Fluoro-4-{3-[5-(3-methoxy-benzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl}-5-(2,2,2-trifluoro-ethyl)-phenol
CID 136263926
5-ethyl-2-fluoro-4-[3-[5-[(3-methoxyphenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol
CID 136263977
5-ethyl-2-fluoro-4-[3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-6-yl]phenol
CID 136333961
2-[6-(2-ethyl-5-fluoro-4-methoxy-phenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
CID 136333973
2-[6-(2-ethyl-5-fluoro-4-methoxy-phenyl)-1H-indazol-3-yl]-1,4,5,6,7,8-hexahydro-imidazo[4,5-d]azepine
CID 136333975
2-{6-[5-Fluoro-4-methoxy-2-(2,2,2-trifluoro-ethyl)-phenyl]-1H-indazol-3-yl}-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine trihydrochloride salt
CID 136333976

Frequently Asked Questions

What is the IUPAC name of 6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-N,N-dimethyl-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)indazole-1-sulfonamide?
The IUPAC name of 6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-N,N-dimethyl-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)indazole-1-sulfonamide (CID 146167606) is 6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-N,N-dimethyl-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)indazole-1-sulfonamide.
What is the SMILES notation for 6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-N,N-dimethyl-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)indazole-1-sulfonamide?
The canonical SMILES for 6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-N,N-dimethyl-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)indazole-1-sulfonamide is CCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CNCC4)nn(S(=O)(=O)N(C)C)c2c1.
What is the InChIKey of 6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-N,N-dimethyl-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)indazole-1-sulfonamide?
The InChIKey is AYSJVGGVIUXPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN6O4SSi/c1-7-19-15-27(40-18-39-12-13-42(4,5)6)23(30)16-22(19)20-8-9-21-26(14-20)36(41(37,38)35(2)3)34-28(21)29-32-24-10-11-31-17-25(24)33-29/h8-9,14-16,31H,7,10-13,17-18H2,1-6H3,(H,32,33).
What are the key properties of 6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-N,N-dimethyl-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)indazole-1-sulfonamide?
6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-N,N-dimethyl-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)indazole-1-sulfonamide has a molecular weight of 614.82 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-N,N-dimethyl-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)indazole-1-sulfonamide is sourced from PubChem (CID 146167606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).