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

C35H46FN5O5Si — CID 140909047

IUPACmethyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
SMILESCCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CNC(C(=O)OC)C4)nn(C3CCCCO3)c2c1
InChIInChI=1S/C35H46FN5O5Si/c1-7-22-17-31(43-2)26(36)18-25(22)23-11-12-24-29(16-23)41(32-10-8-9-13-46-32)39-33(24)34-38-27-19-28(35(42)44-3)37-20-30(27)40(34)21-45-14-15-47(4,5)6/h11-12,16-18,28,32,37H,7-10,13-15,19-21H2,1-6H3
InChIKeyXHBQQSINADHEBS-UHFFFAOYSA-N
MW663.87 g/mol
LogP6.48
Rot. Bonds11

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

methyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 140909047) has the molecular formula C35H46FN5O5Si and a molecular weight of 663.87 g/mol. Its IUPAC name is methyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
PubChem CID140909047
Molecular FormulaC35H46FN5O5Si
Molecular Weight663.87 g/mol
Exact Mass663.33
IUPAC Namemethyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
SMILESCCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CNC(C(=O)OC)C4)nn(C3CCCCO3)c2c1
InChIInChI=1S/C35H46FN5O5Si/c1-7-22-17-31(43-2)26(36)18-25(22)23-11-12-24-29(16-23)41(32-10-8-9-13-46-32)39-33(24)34-38-27-19-28(35(42)44-3)37-20-30(27)40(34)21-45-14-15-47(4,5)6/h11-12,16-18,28,32,37H,7-10,13-15,19-21H2,1-6H3
InChIKeyXHBQQSINADHEBS-UHFFFAOYSA-N
XLogP6.48
TPSA101.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.87
LogP ≤ 56.48
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'}

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

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Related Compounds

ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(1,3-dimethylindazol-6-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
CID 137646270
ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(2,3-dimethylindazol-6-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
CID 137646537
2-[6-(2-Ethyl-5-fluoro-4-methoxy-phenyl)-1-(tetrahydro-pyran-2-yl)-1H-indazol-3-yl]-1-(2-trimethylsilanyl-ethoxymethyl)-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepine-6-carboxylic acid tert-butyl ester
CID 71237731
2-[6-(2-Ethyl-5-fluoro-4-methoxy-phenyl)-1-(tetrahydro-pyran-2-yl)-1H-indazol-3-yl]-1-(2-trimethylsilanyl-ethoxymethyl)-1,4,6,7-tetrahydro-imidazo[4,5-c]pyridine-5-carboxylic acid tert-butyl ester
CID 71237937
3-[2-[2-(2,3-Difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridin-3-yl]acetyl]oxypropyl-dimethylazanium;chloride
CID 87330024
(6S)-5-ethyl-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 137302007
5-ethyl-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 137302008
(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 137302011
2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 137302012
(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 137302013
2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 137302014
(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 137302022

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate (CID 140909047) is methyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate is CCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CNC(C(=O)OC)C4)nn(C3CCCCO3)c2c1.
What is the InChIKey of methyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is XHBQQSINADHEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FN5O5Si/c1-7-22-17-31(43-2)26(36)18-25(22)23-11-12-24-29(16-23)41(32-10-8-9-13-46-32)39-33(24)34-38-27-19-28(35(42)44-3)37-20-30(27)40(34)21-45-14-15-47(4,5)6/h11-12,16-18,28,32,37H,7-10,13-15,19-21H2,1-6H3.
What are the key properties of methyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
methyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 663.87 g/mol, XLogP of 6.48, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 140909047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).