tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C48H68FN7O8Si — CID 140909051

IUPACtert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)[C@H](C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)C4)nn(C3CCCCO3)c2c1
InChIInChI=1S/C48H68FN7O8Si/c1-12-31-24-40(57)35(49)25-34(31)32-16-17-33-37(23-32)56(41-15-13-14-20-62-41)51-42(33)43-50-36-26-38(44(58)53-19-18-52(27-30(53)2)45(59)63-47(3,4)5)54(46(60)64-48(6,7)8)28-39(36)55(43)29-61-21-22-65(9,10)11/h16-17,23-25,30,38,41,57H,12-15,18-22,26-29H2,1-11H3/t30-,38-,41?/m0/s1
InChIKeyORWZPRYWOVRAEB-XPBTZULYSA-N
MW918.20 g/mol
LogP9.11
Rot. Bonds10

About tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 140909051) has the molecular formula C48H68FN7O8Si and a molecular weight of 918.20 g/mol. Its IUPAC name is tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
PubChem CID140909051
Molecular FormulaC48H68FN7O8Si
Molecular Weight918.20 g/mol
Exact Mass917.49
IUPAC Nametert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)[C@H](C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)C4)nn(C3CCCCO3)c2c1
InChIInChI=1S/C48H68FN7O8Si/c1-12-31-24-40(57)35(49)25-34(31)32-16-17-33-37(23-32)56(41-15-13-14-20-62-41)51-42(33)43-50-36-26-38(44(58)53-19-18-52(27-30(53)2)45(59)63-47(3,4)5)54(46(60)64-48(6,7)8)28-39(36)55(43)29-61-21-22-65(9,10)11/h16-17,23-25,30,38,41,57H,12-15,18-22,26-29H2,1-11H3/t30-,38-,41?/m0/s1
InChIKeyORWZPRYWOVRAEB-XPBTZULYSA-N
XLogP9.11
TPSA153.72 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.20
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 140909051) is tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)[C@H](C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)C4)nn(C3CCCCO3)c2c1.
What is the InChIKey of tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is ORWZPRYWOVRAEB-XPBTZULYSA-N. The full InChI is InChI=1S/C48H68FN7O8Si/c1-12-31-24-40(57)35(49)25-34(31)32-16-17-33-37(23-32)56(41-15-13-14-20-62-41)51-42(33)43-50-36-26-38(44(58)53-19-18-52(27-30(53)2)45(59)63-47(3,4)5)54(46(60)64-48(6,7)8)28-39(36)55(43)29-61-21-22-65(9,10)11/h16-17,23-25,30,38,41,57H,12-15,18-22,26-29H2,1-11H3/t30-,38-,41?/m0/s1.
What are the key properties of tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 918.20 g/mol, XLogP of 9.11, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 140909051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).