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

C39H54FN5O6Si — CID 140909055

IUPACtert-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
SMILESCCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C(CO)C4)nn(C3CCCCO3)c2c1
InChIInChI=1S/C39H54FN5O6Si/c1-9-25-19-34(48-5)30(40)21-29(25)26-13-14-28-32(18-26)45(35-12-10-11-15-50-35)42-36(28)37-41-31-20-27(23-46)43(38(47)51-39(2,3)4)22-33(31)44(37)24-49-16-17-52(6,7)8/h13-14,18-19,21,27,35,46H,9-12,15-17,20,22-24H2,1-8H3
InChIKeyUDXJQRKDSBQQPY-UHFFFAOYSA-N
MW735.97 g/mol
LogP7.94
Rot. Bonds11

About 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

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 (PubChem CID 140909055) has the molecular formula C39H54FN5O6Si and a molecular weight of 735.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID140909055
Molecular FormulaC39H54FN5O6Si
Molecular Weight735.97 g/mol
Exact Mass735.38
IUPAC Nametert-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
SMILESCCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C(CO)C4)nn(C3CCCCO3)c2c1
InChIInChI=1S/C39H54FN5O6Si/c1-9-25-19-34(48-5)30(40)21-29(25)26-13-14-28-32(18-26)45(35-12-10-11-15-50-35)42-36(28)37-41-31-20-27(23-46)43(38(47)51-39(2,3)4)22-33(31)44(37)24-49-16-17-52(6,7)8/h13-14,18-19,21,27,35,46H,9-12,15-17,20,22-24H2,1-8H3
InChIKeyUDXJQRKDSBQQPY-UHFFFAOYSA-N
XLogP7.94
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.97
LogP ≤ 57.94
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C(CO)C4)nn(C3CCCCO3)c2c1.
What is the InChIKey of 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?
The InChIKey is UDXJQRKDSBQQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54FN5O6Si/c1-9-25-19-34(48-5)30(40)21-29(25)26-13-14-28-32(18-26)45(35-12-10-11-15-50-35)42-36(28)37-41-31-20-27(23-46)43(38(47)51-39(2,3)4)22-33(31)44(37)24-49-16-17-52(6,7)8/h13-14,18-19,21,27,35,46H,9-12,15-17,20,22-24H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 735.97 g/mol, XLogP of 7.94, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140909055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).