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-methylpyrazol-4-amine

C41H64FN7O4Si3 — CID 156776452

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-methylpyrazol-4-amine
SMILESCCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CNc4cnn(C)c4)cn3COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C41H64FN7O4Si3/c1-12-31-22-39(53-30-52-17-20-56(9,10)11)37(42)23-36(31)32-13-14-35-38(21-32)49(29-51-16-19-55(6,7)8)46-40(35)41-45-34(24-43-33-25-44-47(2)26-33)27-48(41)28-50-15-18-54(3,4)5/h13-14,21-23,25-27,43H,12,15-20,24,28-30H2,1-11H3
InChIKeyCGNHPCJFLLYSKB-UHFFFAOYSA-N
MW822.26 g/mol
LogP9.93
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-methylpyrazol-4-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-methylpyrazol-4-amine (PubChem CID 156776452) has the molecular formula C41H64FN7O4Si3 and a molecular weight of 822.26 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]-1-methylpyrazol-4-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-methylpyrazol-4-amine
PubChem CID156776452
Molecular FormulaC41H64FN7O4Si3
Molecular Weight822.26 g/mol
Exact Mass821.43
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-methylpyrazol-4-amine
SMILESCCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CNc4cnn(C)c4)cn3COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C41H64FN7O4Si3/c1-12-31-22-39(53-30-52-17-20-56(9,10)11)37(42)23-36(31)32-13-14-35-38(21-32)49(29-51-16-19-55(6,7)8)46-40(35)41-45-34(24-43-33-25-44-47(2)26-33)27-48(41)28-50-15-18-54(3,4)5/h13-14,21-23,25-27,43H,12,15-20,24,28-30H2,1-11H3
InChIKeyCGNHPCJFLLYSKB-UHFFFAOYSA-N
XLogP9.93
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.26
LogP ≤ 59.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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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-methylpyrazol-4-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-methylpyrazol-4-amine (CID 156776452) 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-methylpyrazol-4-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-methylpyrazol-4-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-methylpyrazol-4-amine is CCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CNc4cnn(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-methylpyrazol-4-amine?
The InChIKey is CGNHPCJFLLYSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64FN7O4Si3/c1-12-31-22-39(53-30-52-17-20-56(9,10)11)37(42)23-36(31)32-13-14-35-38(21-32)49(29-51-16-19-55(6,7)8)46-40(35)41-45-34(24-43-33-25-44-47(2)26-33)27-48(41)28-50-15-18-54(3,4)5/h13-14,21-23,25-27,43H,12,15-20,24,28-30H2,1-11H3.
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-methylpyrazol-4-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-methylpyrazol-4-amine has a molecular weight of 822.26 g/mol, XLogP of 9.93, 22 rotatable bonds, 1 hydrogen bond donors, and 11 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-methylpyrazol-4-amine is sourced from PubChem (CID 156776452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).