N-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide

C43H56FN7O4Si2 — CID 155665172

IUPACN-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide
SMILESCCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)NCCC#N)C4)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C43H56FN7O4Si2/c1-8-32-24-40(55-28-31-13-10-9-11-14-31)36(44)25-35(32)33-15-16-34-38(23-33)51(30-54-20-22-57(5,6)7)48-41(34)42-47-37-26-49(43(52)46-18-12-17-45)27-39(37)50(42)29-53-19-21-56(2,3)4/h9-11,13-16,23-25H,8,12,18-22,26-30H2,1-7H3,(H,46,52)
InChIKeyKFAHDWQBATVLAN-UHFFFAOYSA-N
MW810.14 g/mol
LogP9.41
Rot. Bonds18

About N-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide

N-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide (PubChem CID 155665172) has the molecular formula C43H56FN7O4Si2 and a molecular weight of 810.14 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide
PubChem CID155665172
Molecular FormulaC43H56FN7O4Si2
Molecular Weight810.14 g/mol
Exact Mass809.39
IUPAC NameN-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide
SMILESCCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)NCCC#N)C4)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C43H56FN7O4Si2/c1-8-32-24-40(55-28-31-13-10-9-11-14-31)36(44)25-35(32)33-15-16-34-38(23-33)51(30-54-20-22-57(5,6)7)48-41(34)42-47-37-26-49(43(52)46-18-12-17-45)27-39(37)50(42)29-53-19-21-56(2,3)4/h9-11,13-16,23-25H,8,12,18-22,26-30H2,1-7H3,(H,46,52)
InChIKeyKFAHDWQBATVLAN-UHFFFAOYSA-N
XLogP9.41
TPSA119.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.14
LogP ≤ 59.41
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'}

Analyze N-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide (CID 155665172) is N-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide is CCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)NCCC#N)C4)nn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of N-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide?
The InChIKey is KFAHDWQBATVLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56FN7O4Si2/c1-8-32-24-40(55-28-31-13-10-9-11-14-31)36(44)25-35(32)33-15-16-34-38(23-33)51(30-54-20-22-57(5,6)7)48-41(34)42-47-37-26-49(43(52)46-18-12-17-45)27-39(37)50(42)29-53-19-21-56(2,3)4/h9-11,13-16,23-25H,8,12,18-22,26-30H2,1-7H3,(H,46,52).
What are the key properties of N-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide?
N-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide has a molecular weight of 810.14 g/mol, XLogP of 9.41, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide is sourced from PubChem (CID 155665172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).