5-ethyl-2-fluoro-4-[3-[5-[(1-methylpyrazol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol

C37H52FN7O3Si2 — CID 155665170

IUPAC5-ethyl-2-fluoro-4-[3-[5-[(1-methylpyrazol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(Cc3cnn(C)c3)C4)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C37H52FN7O3Si2/c1-9-27-17-35(46)31(38)18-30(27)28-10-11-29-33(16-28)45(25-48-13-15-50(6,7)8)41-36(29)37-40-32-22-43(21-26-19-39-42(2)20-26)23-34(32)44(37)24-47-12-14-49(3,4)5/h10-11,16-20,46H,9,12-15,21-25H2,1-8H3
InChIKeyHASPLXOYXKHXGN-UHFFFAOYSA-N
MW718.04 g/mol
LogP7.85
Rot. Bonds15

About 5-ethyl-2-fluoro-4-[3-[5-[(1-methylpyrazol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol

5-ethyl-2-fluoro-4-[3-[5-[(1-methylpyrazol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol (PubChem CID 155665170) has the molecular formula C37H52FN7O3Si2 and a molecular weight of 718.04 g/mol. Its IUPAC name is 5-ethyl-2-fluoro-4-[3-[5-[(1-methylpyrazol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol.

Molecular Properties

Compound Name5-ethyl-2-fluoro-4-[3-[5-[(1-methylpyrazol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol
PubChem CID155665170
Molecular FormulaC37H52FN7O3Si2
Molecular Weight718.04 g/mol
Exact Mass717.37
IUPAC Name5-ethyl-2-fluoro-4-[3-[5-[(1-methylpyrazol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(Cc3cnn(C)c3)C4)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C37H52FN7O3Si2/c1-9-27-17-35(46)31(38)18-30(27)28-10-11-29-33(16-28)45(25-48-13-15-50(6,7)8)41-36(29)37-40-32-22-43(21-26-19-39-42(2)20-26)23-34(32)44(37)24-47-12-14-49(3,4)5/h10-11,16-20,46H,9,12-15,21-25H2,1-8H3
InChIKeyHASPLXOYXKHXGN-UHFFFAOYSA-N
XLogP7.85
TPSA95.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.04
LogP ≤ 57.85
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 5-ethyl-2-fluoro-4-[3-[5-[(1-methylpyrazol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol?
The IUPAC name of 5-ethyl-2-fluoro-4-[3-[5-[(1-methylpyrazol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol (CID 155665170) is 5-ethyl-2-fluoro-4-[3-[5-[(1-methylpyrazol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol.
What is the SMILES notation for 5-ethyl-2-fluoro-4-[3-[5-[(1-methylpyrazol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol?
The canonical SMILES for 5-ethyl-2-fluoro-4-[3-[5-[(1-methylpyrazol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(Cc3cnn(C)c3)C4)nn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of 5-ethyl-2-fluoro-4-[3-[5-[(1-methylpyrazol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol?
The InChIKey is HASPLXOYXKHXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52FN7O3Si2/c1-9-27-17-35(46)31(38)18-30(27)28-10-11-29-33(16-28)45(25-48-13-15-50(6,7)8)41-36(29)37-40-32-22-43(21-26-19-39-42(2)20-26)23-34(32)44(37)24-47-12-14-49(3,4)5/h10-11,16-20,46H,9,12-15,21-25H2,1-8H3.
What are the key properties of 5-ethyl-2-fluoro-4-[3-[5-[(1-methylpyrazol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol?
5-ethyl-2-fluoro-4-[3-[5-[(1-methylpyrazol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol has a molecular weight of 718.04 g/mol, XLogP of 7.85, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-fluoro-4-[3-[5-[(1-methylpyrazol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol is sourced from PubChem (CID 155665170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).