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

C37H54FN5O4Si2 — CID 155665227

IUPAC5-ethyl-2-fluoro-4-[3-[5-(oxan-4-yl)-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(C3CCOCC3)C4)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C37H54FN5O4Si2/c1-8-26-20-35(44)31(38)21-30(26)27-9-10-29-33(19-27)43(25-47-16-18-49(5,6)7)40-36(29)37-39-32-22-41(28-11-13-45-14-12-28)23-34(32)42(37)24-46-15-17-48(2,3)4/h9-10,19-21,28,44H,8,11-18,22-25H2,1-7H3
InChIKeyFJVDVOABUCAJNH-UHFFFAOYSA-N
MW708.04 g/mol
LogP8.09
Rot. Bonds14

About 5-ethyl-2-fluoro-4-[3-[5-(oxan-4-yl)-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-(oxan-4-yl)-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol (PubChem CID 155665227) has the molecular formula C37H54FN5O4Si2 and a molecular weight of 708.04 g/mol. Its IUPAC name is 5-ethyl-2-fluoro-4-[3-[5-(oxan-4-yl)-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-(oxan-4-yl)-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol
PubChem CID155665227
Molecular FormulaC37H54FN5O4Si2
Molecular Weight708.04 g/mol
Exact Mass707.37
IUPAC Name5-ethyl-2-fluoro-4-[3-[5-(oxan-4-yl)-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(C3CCOCC3)C4)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C37H54FN5O4Si2/c1-8-26-20-35(44)31(38)21-30(26)27-9-10-29-33(19-27)43(25-47-16-18-49(5,6)7)40-36(29)37-39-32-22-41(28-11-13-45-14-12-28)23-34(32)42(37)24-46-15-17-48(2,3)4/h9-10,19-21,28,44H,8,11-18,22-25H2,1-7H3
InChIKeyFJVDVOABUCAJNH-UHFFFAOYSA-N
XLogP8.09
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.04
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(oxan-4-yl)-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-(oxan-4-yl)-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol (CID 155665227) is 5-ethyl-2-fluoro-4-[3-[5-(oxan-4-yl)-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-(oxan-4-yl)-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-(oxan-4-yl)-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(C3CCOCC3)C4)nn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of 5-ethyl-2-fluoro-4-[3-[5-(oxan-4-yl)-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol?
The InChIKey is FJVDVOABUCAJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54FN5O4Si2/c1-8-26-20-35(44)31(38)21-30(26)27-9-10-29-33(19-27)43(25-47-16-18-49(5,6)7)40-36(29)37-39-32-22-41(28-11-13-45-14-12-28)23-34(32)42(37)24-46-15-17-48(2,3)4/h9-10,19-21,28,44H,8,11-18,22-25H2,1-7H3.
What are the key properties of 5-ethyl-2-fluoro-4-[3-[5-(oxan-4-yl)-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-(oxan-4-yl)-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol has a molecular weight of 708.04 g/mol, XLogP of 8.09, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-fluoro-4-[3-[5-(oxan-4-yl)-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol is sourced from PubChem (CID 155665227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).