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

C42H55FN6O4Si2 — CID 155665189

IUPAC3-[2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile
SMILESCCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(O)CC#N)C4)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C42H55FN6O4Si2/c1-8-31-23-39(53-27-30-12-10-9-11-13-30)35(43)24-34(31)32-14-15-33-37(22-32)49(29-52-19-21-55(5,6)7)46-41(33)42-45-36-25-47(40(50)16-17-44)26-38(36)48(42)28-51-18-20-54(2,3)4/h9-15,22-24,40,50H,8,16,18-21,25-29H2,1-7H3
InChIKeyMXYAZDNUKGFKCW-UHFFFAOYSA-N
MW783.11 g/mol
LogP9.02
Rot. Bonds18

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

3-[2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile (PubChem CID 155665189) has the molecular formula C42H55FN6O4Si2 and a molecular weight of 783.11 g/mol. Its IUPAC name is 3-[2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-[2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile
PubChem CID155665189
Molecular FormulaC42H55FN6O4Si2
Molecular Weight783.11 g/mol
Exact Mass782.38
IUPAC Name3-[2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile
SMILESCCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(O)CC#N)C4)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C42H55FN6O4Si2/c1-8-31-23-39(53-27-30-12-10-9-11-13-30)35(43)24-34(31)32-14-15-33-37(22-32)49(29-52-19-21-55(5,6)7)46-41(33)42-45-36-25-47(40(50)16-17-44)26-38(36)48(42)28-51-18-20-54(2,3)4/h9-15,22-24,40,50H,8,16,18-21,25-29H2,1-7H3
InChIKeyMXYAZDNUKGFKCW-UHFFFAOYSA-N
XLogP9.02
TPSA110.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.11
LogP ≤ 59.02
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 3-[2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile?
The IUPAC name of 3-[2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile (CID 155665189) is 3-[2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile.
What is the SMILES notation for 3-[2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile?
The canonical SMILES for 3-[2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile is CCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(O)CC#N)C4)nn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of 3-[2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile?
The InChIKey is MXYAZDNUKGFKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55FN6O4Si2/c1-8-31-23-39(53-27-30-12-10-9-11-13-30)35(43)24-34(31)32-14-15-33-37(22-32)49(29-52-19-21-55(5,6)7)46-41(33)42-45-36-25-47(40(50)16-17-44)26-38(36)48(42)28-51-18-20-54(2,3)4/h9-15,22-24,40,50H,8,16,18-21,25-29H2,1-7H3.
What are the key properties of 3-[2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile?
3-[2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile has a molecular weight of 783.11 g/mol, XLogP of 9.02, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile is sourced from PubChem (CID 155665189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).