methyl 5-benzyl-2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

C42H52FN5O5Si — CID 140909050

IUPACmethyl 5-benzyl-2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(Cc3ccccc3)C(C(=O)OC)C4)nn(C3CCCCO3)c2c1
InChIInChI=1S/C42H52FN5O5Si/c1-7-29-22-38(50-2)33(43)23-32(29)30-16-17-31-35(21-30)48(39-15-11-12-18-53-39)45-40(31)41-44-34-24-36(42(49)51-3)46(25-28-13-9-8-10-14-28)26-37(34)47(41)27-52-19-20-54(4,5)6/h8-10,13-14,16-17,21-23,36,39H,7,11-12,15,18-20,24-27H2,1-6H3
InChIKeyCOCPZBLBDYIQEY-UHFFFAOYSA-N
MW753.99 g/mol
LogP8.39
Rot. Bonds13

About methyl 5-benzyl-2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

methyl 5-benzyl-2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 140909050) has the molecular formula C42H52FN5O5Si and a molecular weight of 753.99 g/mol. Its IUPAC name is methyl 5-benzyl-2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID140909050
Molecular FormulaC42H52FN5O5Si
Molecular Weight753.99 g/mol
Exact Mass753.37
IUPAC Namemethyl 5-benzyl-2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(Cc3ccccc3)C(C(=O)OC)C4)nn(C3CCCCO3)c2c1
InChIInChI=1S/C42H52FN5O5Si/c1-7-29-22-38(50-2)33(43)23-32(29)30-16-17-31-35(21-30)48(39-15-11-12-18-53-39)45-40(31)41-44-34-24-36(42(49)51-3)46(25-28-13-9-8-10-14-28)26-37(34)47(41)27-52-19-20-54(4,5)6/h8-10,13-14,16-17,21-23,36,39H,7,11-12,15,18-20,24-27H2,1-6H3
InChIKeyCOCPZBLBDYIQEY-UHFFFAOYSA-N
XLogP8.39
TPSA92.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.99
LogP ≤ 58.39
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'}

Analyze methyl 5-benzyl-2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl 5-benzyl-2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (CID 140909050) is methyl 5-benzyl-2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is CCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(Cc3ccccc3)C(C(=O)OC)C4)nn(C3CCCCO3)c2c1.
What is the InChIKey of methyl 5-benzyl-2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is COCPZBLBDYIQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52FN5O5Si/c1-7-29-22-38(50-2)33(43)23-32(29)30-16-17-31-35(21-30)48(39-15-11-12-18-53-39)45-40(31)41-44-34-24-36(42(49)51-3)46(25-28-13-9-8-10-14-28)26-37(34)47(41)27-52-19-20-54(4,5)6/h8-10,13-14,16-17,21-23,36,39H,7,11-12,15,18-20,24-27H2,1-6H3.
What are the key properties of methyl 5-benzyl-2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
methyl 5-benzyl-2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 753.99 g/mol, XLogP of 8.39, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 140909050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).