[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]-(3-hydroxycyclobutyl)methanone

C43H66FN5O6Si3 — CID 155665171

IUPAC[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]-(3-hydroxycyclobutyl)methanone
SMILESCCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)C3CC(O)C3)C4)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C43H66FN5O6Si3/c1-11-30-23-40(55-29-54-16-19-58(8,9)10)36(44)24-35(30)31-12-13-34-38(22-31)49(28-53-15-18-57(5,6)7)46-41(34)42-45-37-25-47(43(51)32-20-33(50)21-32)26-39(37)48(42)27-52-14-17-56(2,3)4/h12-13,22-24,32-33,50H,11,14-21,25-29H2,1-10H3
InChIKeyKOLFQNIRCJSZFB-UHFFFAOYSA-N
MW852.29 g/mol
LogP9.20
Rot. Bonds20

About [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]-(3-hydroxycyclobutyl)methanone

[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]-(3-hydroxycyclobutyl)methanone (PubChem CID 155665171) has the molecular formula C43H66FN5O6Si3 and a molecular weight of 852.29 g/mol. Its IUPAC name is [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]-(3-hydroxycyclobutyl)methanone.

Molecular Properties

Compound Name[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]-(3-hydroxycyclobutyl)methanone
PubChem CID155665171
Molecular FormulaC43H66FN5O6Si3
Molecular Weight852.29 g/mol
Exact Mass851.43
IUPAC Name[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]-(3-hydroxycyclobutyl)methanone
SMILESCCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)C3CC(O)C3)C4)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C43H66FN5O6Si3/c1-11-30-23-40(55-29-54-16-19-58(8,9)10)36(44)24-35(30)31-12-13-34-38(22-31)49(28-53-15-18-57(5,6)7)46-41(34)42-45-37-25-47(43(51)32-20-33(50)21-32)26-39(37)48(42)27-52-14-17-56(2,3)4/h12-13,22-24,32-33,50H,11,14-21,25-29H2,1-10H3
InChIKeyKOLFQNIRCJSZFB-UHFFFAOYSA-N
XLogP9.20
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.29
LogP ≤ 59.20
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [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]-(3-hydroxycyclobutyl)methanone?
The IUPAC name of [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]-(3-hydroxycyclobutyl)methanone (CID 155665171) is [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]-(3-hydroxycyclobutyl)methanone.
What is the SMILES notation for [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]-(3-hydroxycyclobutyl)methanone?
The canonical SMILES for [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]-(3-hydroxycyclobutyl)methanone is CCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)C3CC(O)C3)C4)nn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of [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]-(3-hydroxycyclobutyl)methanone?
The InChIKey is KOLFQNIRCJSZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66FN5O6Si3/c1-11-30-23-40(55-29-54-16-19-58(8,9)10)36(44)24-35(30)31-12-13-34-38(22-31)49(28-53-15-18-57(5,6)7)46-41(34)42-45-37-25-47(43(51)32-20-33(50)21-32)26-39(37)48(42)27-52-14-17-56(2,3)4/h12-13,22-24,32-33,50H,11,14-21,25-29H2,1-10H3.
What are the key properties of [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]-(3-hydroxycyclobutyl)methanone?
[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]-(3-hydroxycyclobutyl)methanone has a molecular weight of 852.29 g/mol, XLogP of 9.20, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-(3-hydroxycyclobutyl)methanone is sourced from PubChem (CID 155665171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).