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

C43H61FN6O5Si — CID 140909054

IUPACtert-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
SMILESCCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C(CN3CCCC3)C4)nn(C3CCCCO3)c2c1
InChIInChI=1S/C43H61FN6O5Si/c1-9-29-23-38(52-5)34(44)25-33(29)30-15-16-32-36(22-30)50(39-14-10-13-19-54-39)46-40(32)41-45-35-24-31(26-47-17-11-12-18-47)48(42(51)55-43(2,3)4)27-37(35)49(41)28-53-20-21-56(6,7)8/h15-16,22-23,25,31,39H,9-14,17-21,24,26-28H2,1-8H3
InChIKeyPXFGTXZCLGIGGN-UHFFFAOYSA-N
MW789.08 g/mol
LogP9.05
Rot. Bonds12

About 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

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 (PubChem CID 140909054) has the molecular formula C43H61FN6O5Si and a molecular weight of 789.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID140909054
Molecular FormulaC43H61FN6O5Si
Molecular Weight789.08 g/mol
Exact Mass788.45
IUPAC Nametert-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
SMILESCCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C(CN3CCCC3)C4)nn(C3CCCCO3)c2c1
InChIInChI=1S/C43H61FN6O5Si/c1-9-29-23-38(52-5)34(44)25-33(29)30-15-16-32-36(22-30)50(39-14-10-13-19-54-39)46-40(32)41-45-35-24-31(26-47-17-11-12-18-47)48(42(51)55-43(2,3)4)27-37(35)49(41)28-53-20-21-56(6,7)8/h15-16,22-23,25,31,39H,9-14,17-21,24,26-28H2,1-8H3
InChIKeyPXFGTXZCLGIGGN-UHFFFAOYSA-N
XLogP9.05
TPSA96.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.08
LogP ≤ 59.05
H-Bond Donors ≤ 50
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-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 140909054) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C(CN3CCCC3)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-(pyrrolidin-1-ylmethyl)-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is PXFGTXZCLGIGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H61FN6O5Si/c1-9-29-23-38(52-5)34(44)25-33(29)30-15-16-32-36(22-30)50(39-14-10-13-19-54-39)46-40(32)41-45-35-24-31(26-47-17-11-12-18-47)48(42(51)55-43(2,3)4)27-37(35)49(41)28-53-20-21-56(6,7)8/h15-16,22-23,25,31,39H,9-14,17-21,24,26-28H2,1-8H3.
What are the key properties of tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 789.08 g/mol, XLogP of 9.05, 12 rotatable bonds, 0 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-(pyrrolidin-1-ylmethyl)-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 140909054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).