4-[3-[5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]-5-ethyl-2-fluorophenol

C37H54FN5O3Si2 — CID 155665245

IUPAC4-[3-[5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]-5-ethyl-2-fluorophenol
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C3CCCC3)C4)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C37H54FN5O3Si2/c1-8-26-20-35(44)31(38)21-30(26)27-13-14-29-33(19-27)43(25-46-16-18-48(5,6)7)40-36(29)37-39-32-22-41(28-11-9-10-12-28)23-34(32)42(37)24-45-15-17-47(2,3)4/h13-14,19-21,28,44H,8-12,15-18,22-25H2,1-7H3
InChIKeyDCMUWRBCTMUEDX-UHFFFAOYSA-N
MW692.04 g/mol
LogP8.86
Rot. Bonds14

About 4-[3-[5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]-5-ethyl-2-fluorophenol

4-[3-[5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]-5-ethyl-2-fluorophenol (PubChem CID 155665245) has the molecular formula C37H54FN5O3Si2 and a molecular weight of 692.04 g/mol. Its IUPAC name is 4-[3-[5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]-5-ethyl-2-fluorophenol.

Molecular Properties

Compound Name4-[3-[5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]-5-ethyl-2-fluorophenol
PubChem CID155665245
Molecular FormulaC37H54FN5O3Si2
Molecular Weight692.04 g/mol
Exact Mass691.37
IUPAC Name4-[3-[5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]-5-ethyl-2-fluorophenol
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C3CCCC3)C4)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C37H54FN5O3Si2/c1-8-26-20-35(44)31(38)21-30(26)27-13-14-29-33(19-27)43(25-46-16-18-48(5,6)7)40-36(29)37-39-32-22-41(28-11-9-10-12-28)23-34(32)42(37)24-45-15-17-47(2,3)4/h13-14,19-21,28,44H,8-12,15-18,22-25H2,1-7H3
InChIKeyDCMUWRBCTMUEDX-UHFFFAOYSA-N
XLogP8.86
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.04
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-[3-[5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]-5-ethyl-2-fluorophenol?
The IUPAC name of 4-[3-[5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]-5-ethyl-2-fluorophenol (CID 155665245) is 4-[3-[5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]-5-ethyl-2-fluorophenol.
What is the SMILES notation for 4-[3-[5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]-5-ethyl-2-fluorophenol?
The canonical SMILES for 4-[3-[5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]-5-ethyl-2-fluorophenol is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C3CCCC3)C4)nn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of 4-[3-[5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]-5-ethyl-2-fluorophenol?
The InChIKey is DCMUWRBCTMUEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54FN5O3Si2/c1-8-26-20-35(44)31(38)21-30(26)27-13-14-29-33(19-27)43(25-46-16-18-48(5,6)7)40-36(29)37-39-32-22-41(28-11-9-10-12-28)23-34(32)42(37)24-45-15-17-47(2,3)4/h13-14,19-21,28,44H,8-12,15-18,22-25H2,1-7H3.
What are the key properties of 4-[3-[5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]-5-ethyl-2-fluorophenol?
4-[3-[5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]-5-ethyl-2-fluorophenol has a molecular weight of 692.04 g/mol, XLogP of 8.86, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]-5-ethyl-2-fluorophenol is sourced from PubChem (CID 155665245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).