N-(2-cyanoethyl)-2-[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]acetamide

C44H58FN7O4Si2 — CID 169082855

IUPACN-(2-cyanoethyl)-2-[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]acetamide
SMILESCCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(CC(=O)NCCC#N)C4)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C44H58FN7O4Si2/c1-8-33-24-41(56-29-32-13-10-9-11-14-32)37(45)25-36(33)34-15-16-35-39(23-34)52(31-55-20-22-58(5,6)7)49-43(35)44-48-38-26-50(28-42(53)47-18-12-17-46)27-40(38)51(44)30-54-19-21-57(2,3)4/h9-11,13-16,23-25H,8,12,18-22,26-31H2,1-7H3,(H,47,53)
InChIKeyJSVMKIUJKDYYFS-UHFFFAOYSA-N
MW824.16 g/mol
LogP8.82
Rot. Bonds20

About N-(2-cyanoethyl)-2-[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]acetamide

N-(2-cyanoethyl)-2-[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]acetamide (PubChem CID 169082855) has the molecular formula C44H58FN7O4Si2 and a molecular weight of 824.16 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[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]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[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]acetamide
PubChem CID169082855
Molecular FormulaC44H58FN7O4Si2
Molecular Weight824.16 g/mol
Exact Mass823.41
IUPAC NameN-(2-cyanoethyl)-2-[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]acetamide
SMILESCCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(CC(=O)NCCC#N)C4)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C44H58FN7O4Si2/c1-8-33-24-41(56-29-32-13-10-9-11-14-32)37(45)25-36(33)34-15-16-35-39(23-34)52(31-55-20-22-58(5,6)7)49-43(35)44-48-38-26-50(28-42(53)47-18-12-17-46)27-40(38)51(44)30-54-19-21-57(2,3)4/h9-11,13-16,23-25H,8,12,18-22,26-31H2,1-7H3,(H,47,53)
InChIKeyJSVMKIUJKDYYFS-UHFFFAOYSA-N
XLogP8.82
TPSA119.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.16
LogP ≤ 58.82
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 N-(2-cyanoethyl)-2-[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]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[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]acetamide (CID 169082855) is N-(2-cyanoethyl)-2-[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]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[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]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[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]acetamide is CCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(CC(=O)NCCC#N)C4)nn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of N-(2-cyanoethyl)-2-[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]acetamide?
The InChIKey is JSVMKIUJKDYYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58FN7O4Si2/c1-8-33-24-41(56-29-32-13-10-9-11-14-32)37(45)25-36(33)34-15-16-35-39(23-34)52(31-55-20-22-58(5,6)7)49-43(35)44-48-38-26-50(28-42(53)47-18-12-17-46)27-40(38)51(44)30-54-19-21-57(2,3)4/h9-11,13-16,23-25H,8,12,18-22,26-31H2,1-7H3,(H,47,53).
What are the key properties of N-(2-cyanoethyl)-2-[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]acetamide?
N-(2-cyanoethyl)-2-[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]acetamide has a molecular weight of 824.16 g/mol, XLogP of 8.82, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[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]acetamide is sourced from PubChem (CID 169082855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).