5-O-tert-butyl 6-O-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 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-5,6-dicarboxylate

C48H67FN6O9Si — CID 140909056

About 5-O-tert-butyl 6-O-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 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-5,6-dicarboxylate

5-O-tert-butyl 6-O-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 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-5,6-dicarboxylate (PubChem CID 140909056) has the molecular formula C48H67FN6O9Si and a molecular weight of 919.18 g/mol. Its IUPAC name is 5-O-tert-butyl 6-O-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 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-5,6-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-tert-butyl 6-O-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 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-5,6-dicarboxylate
• PubChem CID: 140909056
• Molecular Formula: C48H67FN6O9Si
• Molecular Weight: 919.18 g/mol
• Exact Mass: 918.47
• IUPAC Name: 5-O-tert-butyl 6-O-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 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-5,6-dicarboxylate
• SMILES: CCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C(C(=O)O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)C4)nn(C3CCCCO3)c2c1
• InChI: InChI=1S/C48H67FN6O9Si/c1-12-30-24-40(59-8)35(49)25-34(30)31-16-17-33-37(23-31)55(41-15-13-14-20-61-41)51-42(33)43-50-36-26-38(44(56)62-32-18-19-52(27-32)45(57)63-47(2,3)4)53(46(58)64-48(5,6)7)28-39(36)54(43)29-60-21-22-65(9,10)11/h16-17,23-25,32,38,41H,12-15,18-22,26-29H2,1-11H3/t32-,38?,41?/m1/s1
• InChIKey: GYMIZVDBYLNMBI-XLUKBCFRSA-N
• XLogP: 9.50
• TPSA: 148.71 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.18
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 6-O-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 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-5,6-dicarboxylate?

The IUPAC name of 5-O-tert-butyl 6-O-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 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-5,6-dicarboxylate (CID 140909056) is 5-O-tert-butyl 6-O-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 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-5,6-dicarboxylate.

What is the SMILES notation for 5-O-tert-butyl 6-O-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 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-5,6-dicarboxylate?

The canonical SMILES for 5-O-tert-butyl 6-O-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 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-5,6-dicarboxylate is CCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C(C(=O)O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)C4)nn(C3CCCCO3)c2c1.

What is the InChIKey of 5-O-tert-butyl 6-O-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 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-5,6-dicarboxylate?

The InChIKey is GYMIZVDBYLNMBI-XLUKBCFRSA-N. The full InChI is InChI=1S/C48H67FN6O9Si/c1-12-30-24-40(59-8)35(49)25-34(30)31-16-17-33-37(23-31)55(41-15-13-14-20-61-41)51-42(33)43-50-36-26-38(44(56)62-32-18-19-52(27-32)45(57)63-47(2,3)4)53(46(58)64-48(5,6)7)28-39(36)54(43)29-60-21-22-65(9,10)11/h16-17,23-25,32,38,41H,12-15,18-22,26-29H2,1-11H3/t32-,38?,41?/m1/s1.

What are the key properties of 5-O-tert-butyl 6-O-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 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-5,6-dicarboxylate?

5-O-tert-butyl 6-O-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 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-5,6-dicarboxylate has a molecular weight of 919.18 g/mol, XLogP of 9.50, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-tert-butyl 6-O-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 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-5,6-dicarboxylate is sourced from PubChem (CID 140909056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).