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

C42H69FN6O4Si3 — CID 156776418

IUPACN-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-1-methylpyrrolidin-3-amine
SMILESCCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CNC4CCN(C)C4)cn3COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C42H69FN6O4Si3/c1-12-32-24-40(53-31-52-19-22-56(9,10)11)38(43)25-37(32)33-13-14-36-39(23-33)49(30-51-18-21-55(6,7)8)46-41(36)42-45-35(26-44-34-15-16-47(2)27-34)28-48(42)29-50-17-20-54(3,4)5/h13-14,23-25,28,34,44H,12,15-22,26-27,29-31H2,1-11H3
InChIKeyQXLMAUFWYDRESF-UHFFFAOYSA-N
MW825.31 g/mol
LogP9.38
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]-1-methylpyrrolidin-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]-1-methylpyrrolidin-3-amine (PubChem CID 156776418) has the molecular formula C42H69FN6O4Si3 and a molecular weight of 825.31 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]-1-methylpyrrolidin-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]-1-methylpyrrolidin-3-amine
PubChem CID156776418
Molecular FormulaC42H69FN6O4Si3
Molecular Weight825.31 g/mol
Exact Mass824.47
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]-1-methylpyrrolidin-3-amine
SMILESCCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CNC4CCN(C)C4)cn3COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C42H69FN6O4Si3/c1-12-32-24-40(53-31-52-19-22-56(9,10)11)38(43)25-37(32)33-13-14-36-39(23-33)49(30-51-18-21-55(6,7)8)46-41(36)42-45-35(26-44-34-15-16-47(2)27-34)28-48(42)29-50-17-20-54(3,4)5/h13-14,23-25,28,34,44H,12,15-22,26-27,29-31H2,1-11H3
InChIKeyQXLMAUFWYDRESF-UHFFFAOYSA-N
XLogP9.38
TPSA87.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.31
LogP ≤ 59.38
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)-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepine-6-carboxylic acid tert-butyl ester
CID 71237731
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-[2,6-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
5-(2,3-dimethylimidazol-4-yl)-3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridine
CID 137113867
5-(2,3-dimethylimidazol-4-yl)-3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridine
CID 137114641
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
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

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]-1-methylpyrrolidin-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]-1-methylpyrrolidin-3-amine (CID 156776418) 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]-1-methylpyrrolidin-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]-1-methylpyrrolidin-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]-1-methylpyrrolidin-3-amine is CCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CNC4CCN(C)C4)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]-1-methylpyrrolidin-3-amine?
The InChIKey is QXLMAUFWYDRESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H69FN6O4Si3/c1-12-32-24-40(53-31-52-19-22-56(9,10)11)38(43)25-37(32)33-13-14-36-39(23-33)49(30-51-18-21-55(6,7)8)46-41(36)42-45-35(26-44-34-15-16-47(2)27-34)28-48(42)29-50-17-20-54(3,4)5/h13-14,23-25,28,34,44H,12,15-22,26-27,29-31H2,1-11H3.
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]-1-methylpyrrolidin-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]-1-methylpyrrolidin-3-amine has a molecular weight of 825.31 g/mol, XLogP of 9.38, 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]-1-methylpyrrolidin-3-amine is sourced from PubChem (CID 156776418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).