tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

C36H53FN6O5Si2 — CID 155665190

IUPACtert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1cnc2c(-c3nc4c([nH]3)CN(C(=O)OC(C)(C)C)C4)n(COCC[Si](C)(C)C)nc2c1
InChIInChI=1S/C36H53FN6O5Si2/c1-11-24-17-31(47-23-46-13-15-50(8,9)10)27(37)18-26(24)25-16-28-32(38-19-25)33(43(41-28)22-45-12-14-49(5,6)7)34-39-29-20-42(21-30(29)40-34)35(44)48-36(2,3)4/h16-19H,11-15,20-23H2,1-10H3,(H,39,40)
InChIKeyIKCOXXIIONINCP-UHFFFAOYSA-N
MW725.03 g/mol
LogP8.44
Rot. Bonds14

About tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 155665190) has the molecular formula C36H53FN6O5Si2 and a molecular weight of 725.03 g/mol. Its IUPAC name is tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID155665190
Molecular FormulaC36H53FN6O5Si2
Molecular Weight725.03 g/mol
Exact Mass724.36
IUPAC Nametert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1cnc2c(-c3nc4c([nH]3)CN(C(=O)OC(C)(C)C)C4)n(COCC[Si](C)(C)C)nc2c1
InChIInChI=1S/C36H53FN6O5Si2/c1-11-24-17-31(47-23-46-13-15-50(8,9)10)27(37)18-26(24)25-16-28-32(38-19-25)33(43(41-28)22-45-12-14-49(5,6)7)34-39-29-20-42(21-30(29)40-34)35(44)48-36(2,3)4/h16-19H,11-15,20-23H2,1-10H3,(H,39,40)
InChIKeyIKCOXXIIONINCP-UHFFFAOYSA-N
XLogP8.44
TPSA116.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.03
LogP ≤ 58.44
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (CID 155665190) is tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is CCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1cnc2c(-c3nc4c([nH]3)CN(C(=O)OC(C)(C)C)C4)n(COCC[Si](C)(C)C)nc2c1.
What is the InChIKey of tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is IKCOXXIIONINCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53FN6O5Si2/c1-11-24-17-31(47-23-46-13-15-50(8,9)10)27(37)18-26(24)25-16-28-32(38-19-25)33(43(41-28)22-45-12-14-49(5,6)7)34-39-29-20-42(21-30(29)40-34)35(44)48-36(2,3)4/h16-19H,11-15,20-23H2,1-10H3,(H,39,40).
What are the key properties of tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 725.03 g/mol, XLogP of 8.44, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 155665190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).