2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid

C39H52FN5O7Si — CID 140909053

IUPAC2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C(C(=O)O)C4)nn(C3CCCCO3)c2c1
InChIInChI=1S/C39H52FN5O7Si/c1-9-24-19-33(49-5)28(40)20-27(24)25-13-14-26-30(18-25)45(34-12-10-11-15-51-34)42-35(26)36-41-29-21-31(37(46)47)43(38(48)52-39(2,3)4)22-32(29)44(36)23-50-16-17-53(6,7)8/h13-14,18-20,31,34H,9-12,15-17,21-23H2,1-8H3,(H,46,47)
InChIKeyHSMLHTPKDSEXTM-UHFFFAOYSA-N
MW749.96 g/mol
LogP8.03
Rot. Bonds11

About 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid

2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 140909053) has the molecular formula C39H52FN5O7Si and a molecular weight of 749.96 g/mol. Its IUPAC name is 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID140909053
Molecular FormulaC39H52FN5O7Si
Molecular Weight749.96 g/mol
Exact Mass749.36
IUPAC Name2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C(C(=O)O)C4)nn(C3CCCCO3)c2c1
InChIInChI=1S/C39H52FN5O7Si/c1-9-24-19-33(49-5)28(40)20-27(24)25-13-14-26-30(18-25)45(34-12-10-11-15-51-34)42-35(26)36-41-29-21-31(37(46)47)43(38(48)52-39(2,3)4)22-32(29)44(36)23-50-16-17-53(6,7)8/h13-14,18-20,31,34H,9-12,15-17,21-23H2,1-8H3,(H,46,47)
InChIKeyHSMLHTPKDSEXTM-UHFFFAOYSA-N
XLogP8.03
TPSA130.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.96
LogP ≤ 58.03
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 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 140909053) is 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is CCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C(C(=O)O)C4)nn(C3CCCCO3)c2c1.
What is the InChIKey of 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is HSMLHTPKDSEXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52FN5O7Si/c1-9-24-19-33(49-5)28(40)20-27(24)25-13-14-26-30(18-25)45(34-12-10-11-15-51-34)42-35(26)36-41-29-21-31(37(46)47)43(38(48)52-39(2,3)4)22-32(29)44(36)23-50-16-17-53(6,7)8/h13-14,18-20,31,34H,9-12,15-17,21-23H2,1-8H3,(H,46,47).
What are the key properties of 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 749.96 g/mol, XLogP of 8.03, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 140909053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).