N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]oxolan-3-amine

C41H66FN5O5Si3 — CID 156776442

IUPACN-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]oxolan-3-amine
SMILESCCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CNC4CCOC4)cn3COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C41H66FN5O5Si3/c1-11-31-23-39(52-30-51-18-21-55(8,9)10)37(42)24-36(31)32-12-13-35-38(22-32)47(29-50-17-20-54(5,6)7)45-40(35)41-44-34(25-43-33-14-15-48-27-33)26-46(41)28-49-16-19-53(2,3)4/h12-13,22-24,26,33,43H,11,14-21,25,27-30H2,1-10H3
InChIKeyJOKORVOFKSPOBG-UHFFFAOYSA-N
MW812.26 g/mol
LogP9.46
Rot. Bonds22

About N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]oxolan-3-amine

N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]oxolan-3-amine (PubChem CID 156776442) has the molecular formula C41H66FN5O5Si3 and a molecular weight of 812.26 g/mol. Its IUPAC name is N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]oxolan-3-amine.

Molecular Properties

Compound NameN-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]oxolan-3-amine
PubChem CID156776442
Molecular FormulaC41H66FN5O5Si3
Molecular Weight812.26 g/mol
Exact Mass811.44
IUPAC NameN-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]oxolan-3-amine
SMILESCCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CNC4CCOC4)cn3COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C41H66FN5O5Si3/c1-11-31-23-39(52-30-51-18-21-55(8,9)10)37(42)24-36(31)32-12-13-35-38(22-32)47(29-50-17-20-54(5,6)7)45-40(35)41-44-34(25-43-33-14-15-48-27-33)26-46(41)28-49-16-19-53(2,3)4/h12-13,22-24,26,33,43H,11,14-21,25,27-30H2,1-10H3
InChIKeyJOKORVOFKSPOBG-UHFFFAOYSA-N
XLogP9.46
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.26
LogP ≤ 59.46
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'}, {'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
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
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-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
CID 137113208
2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
CID 137114716
Methyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
CID 140909047
tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-(pyrrolidin-1-ylmethyl)-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 140909054
tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-(hydroxymethyl)-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 140909055
5-ethyl-2-fluoro-4-[1-(2-trimethylsilylethoxymethyl)-3-[3-(2-trimethylsilylethoxymethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-2-yl]indazol-6-yl]phenol
CID 154689135
2-[[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-3-[3-(2-trimethylsilylethoxymethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 154689183
2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-N,N-dimethyl-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide
CID 154689249
Tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 154689256

Frequently Asked Questions

What is the IUPAC name of N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]oxolan-3-amine?
The IUPAC name of N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]oxolan-3-amine (CID 156776442) is N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]oxolan-3-amine.
What is the SMILES notation for N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]oxolan-3-amine?
The canonical SMILES for N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]oxolan-3-amine is CCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CNC4CCOC4)cn3COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]oxolan-3-amine?
The InChIKey is JOKORVOFKSPOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66FN5O5Si3/c1-11-31-23-39(52-30-51-18-21-55(8,9)10)37(42)24-36(31)32-12-13-35-38(22-32)47(29-50-17-20-54(5,6)7)45-40(35)41-44-34(25-43-33-14-15-48-27-33)26-46(41)28-49-16-19-53(2,3)4/h12-13,22-24,26,33,43H,11,14-21,25,27-30H2,1-10H3.
What are the key properties of N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]oxolan-3-amine?
N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]oxolan-3-amine has a molecular weight of 812.26 g/mol, XLogP of 9.46, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]oxolan-3-amine is sourced from PubChem (CID 156776442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).