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

C38H62FN5O4Si3 — CID 156776429

IUPAC1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-methylmethanamine
SMILESCCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CNC)cn3COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C38H62FN5O4Si3/c1-12-29-22-36(48-28-47-17-20-51(9,10)11)34(39)23-33(29)30-13-14-32-35(21-30)44(27-46-16-19-50(6,7)8)42-37(32)38-41-31(24-40-2)25-43(38)26-45-15-18-49(3,4)5/h13-14,21-23,25,40H,12,15-20,24,26-28H2,1-11H3
InChIKeyGXCQQGPUBYMVBQ-UHFFFAOYSA-N
MW756.20 g/mol
LogP9.30
Rot. Bonds21

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

1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-methylmethanamine (PubChem CID 156776429) has the molecular formula C38H62FN5O4Si3 and a molecular weight of 756.20 g/mol. Its IUPAC name is 1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-methylmethanamine
PubChem CID156776429
Molecular FormulaC38H62FN5O4Si3
Molecular Weight756.20 g/mol
Exact Mass755.41
IUPAC Name1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-methylmethanamine
SMILESCCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CNC)cn3COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C38H62FN5O4Si3/c1-12-29-22-36(48-28-47-17-20-51(9,10)11)34(39)23-33(29)30-13-14-32-35(21-30)44(27-46-16-19-50(6,7)8)42-37(32)38-41-31(24-40-2)25-43(38)26-45-15-18-49(3,4)5/h13-14,21-23,25,40H,12,15-20,24,26-28H2,1-11H3
InChIKeyGXCQQGPUBYMVBQ-UHFFFAOYSA-N
XLogP9.30
TPSA84.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.20
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-methylmethanamine (CID 156776429) is 1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-methylmethanamine is CCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CNC)cn3COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of 1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-methylmethanamine?
The InChIKey is GXCQQGPUBYMVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62FN5O4Si3/c1-12-29-22-36(48-28-47-17-20-51(9,10)11)34(39)23-33(29)30-13-14-32-35(21-30)44(27-46-16-19-50(6,7)8)42-37(32)38-41-31(24-40-2)25-43(38)26-45-15-18-49(3,4)5/h13-14,21-23,25,40H,12,15-20,24,26-28H2,1-11H3.
What are the key properties of 1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-methylmethanamine?
1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-methylmethanamine has a molecular weight of 756.20 g/mol, XLogP of 9.30, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 156776429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).