1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]ethanone

C40H62FN5O5Si3 — CID 175170182

IUPAC1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]ethanone
SMILESCCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(C)=O)C4)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C40H62FN5O5Si3/c1-12-30-22-38(51-28-50-17-20-54(9,10)11)34(41)23-33(30)31-13-14-32-36(21-31)46(27-49-16-19-53(6,7)8)43-39(32)40-42-35-24-44(29(2)47)25-37(35)45(40)26-48-15-18-52(3,4)5/h13-14,21-23H,12,15-20,24-28H2,1-11H3
InChIKeyDFINKWWTUKUQND-UHFFFAOYSA-N
MW796.22 g/mol
LogP9.45
Rot. Bonds19

About 1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]ethanone

1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]ethanone (PubChem CID 175170182) has the molecular formula C40H62FN5O5Si3 and a molecular weight of 796.22 g/mol. Its IUPAC name is 1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]ethanone
PubChem CID175170182
Molecular FormulaC40H62FN5O5Si3
Molecular Weight796.22 g/mol
Exact Mass795.40
IUPAC Name1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]ethanone
SMILESCCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(C)=O)C4)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C40H62FN5O5Si3/c1-12-30-22-38(51-28-50-17-20-54(9,10)11)34(41)23-33(30)31-13-14-32-36(21-31)46(27-49-16-19-53(6,7)8)43-39(32)40-42-35-24-44(29(2)47)25-37(35)45(40)26-48-15-18-52(3,4)5/h13-14,21-23H,12,15-20,24-28H2,1-11H3
InChIKeyDFINKWWTUKUQND-UHFFFAOYSA-N
XLogP9.45
TPSA92.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.22
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]ethanone?
The IUPAC name of 1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]ethanone (CID 175170182) is 1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]ethanone is CCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(C)=O)C4)nn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of 1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]ethanone?
The InChIKey is DFINKWWTUKUQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62FN5O5Si3/c1-12-30-22-38(51-28-50-17-20-54(9,10)11)34(41)23-33(30)31-13-14-32-36(21-31)46(27-49-16-19-53(6,7)8)43-39(32)40-42-35-24-44(29(2)47)25-37(35)45(40)26-48-15-18-52(3,4)5/h13-14,21-23H,12,15-20,24-28H2,1-11H3.
What are the key properties of 1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]ethanone?
1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]ethanone has a molecular weight of 796.22 g/mol, XLogP of 9.45, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]ethanone is sourced from PubChem (CID 175170182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).