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

C41H57FN6O7Si — CID 140909052

IUPACtert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[methoxy(methyl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C(C(=O)N(C)OC)C4)nn(C3CCCCO3)c2c1
InChIInChI=1S/C41H57FN6O7Si/c1-11-26-21-35(51-6)30(42)22-29(26)27-15-16-28-32(20-27)48(36-14-12-13-17-54-36)44-37(28)38-43-31-23-33(39(49)45(5)52-7)46(40(50)55-41(2,3)4)24-34(31)47(38)25-53-18-19-56(8,9)10/h15-16,20-22,33,36H,11-14,17-19,23-25H2,1-10H3
InChIKeyRRBJCRVKQVSVBI-UHFFFAOYSA-N
MW793.03 g/mol
LogP7.97
Rot. Bonds12

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

tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[methoxy(methyl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 140909052) has the molecular formula C41H57FN6O7Si and a molecular weight of 793.03 g/mol. Its IUPAC name is tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[methoxy(methyl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[methoxy(methyl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
PubChem CID140909052
Molecular FormulaC41H57FN6O7Si
Molecular Weight793.03 g/mol
Exact Mass792.40
IUPAC Nametert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[methoxy(methyl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C(C(=O)N(C)OC)C4)nn(C3CCCCO3)c2c1
InChIInChI=1S/C41H57FN6O7Si/c1-11-26-21-35(51-6)30(42)22-29(26)27-15-16-28-32(20-27)48(36-14-12-13-17-54-36)44-37(28)38-43-31-23-33(39(49)45(5)52-7)46(40(50)55-41(2,3)4)24-34(31)47(38)25-53-18-19-56(8,9)10/h15-16,20-22,33,36H,11-14,17-19,23-25H2,1-10H3
InChIKeyRRBJCRVKQVSVBI-UHFFFAOYSA-N
XLogP7.97
TPSA122.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.03
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[methoxy(methyl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[methoxy(methyl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 140909052) is tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[methoxy(methyl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[methoxy(methyl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[methoxy(methyl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is CCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C(C(=O)N(C)OC)C4)nn(C3CCCCO3)c2c1.
What is the InChIKey of tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[methoxy(methyl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is RRBJCRVKQVSVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57FN6O7Si/c1-11-26-21-35(51-6)30(42)22-29(26)27-15-16-28-32(20-27)48(36-14-12-13-17-54-36)44-37(28)38-43-31-23-33(39(49)45(5)52-7)46(40(50)55-41(2,3)4)24-34(31)47(38)25-53-18-19-56(8,9)10/h15-16,20-22,33,36H,11-14,17-19,23-25H2,1-10H3.
What are the key properties of tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[methoxy(methyl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[methoxy(methyl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 793.03 g/mol, XLogP of 7.97, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-[methoxy(methyl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 140909052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).