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

C37H52FN7O3Si2 — CID 163942274

IUPACN-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide
SMILESCCc1cc(C)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/C37H52FN7O3Si2/c1-9-27-19-26(2)31(38)21-30(27)28-11-12-29-33(20-28)45(25-48-16-18-50(6,7)8)42-35(29)36-41-32-22-43(37(46)40-14-10-13-39)23-34(32)44(36)24-47-15-17-49(3,4)5/h11-12,19-21H,9-10,14-18,22-25H2,1-8H3,(H,40,46)
InChIKeyAJJMIFXORSNKNX-UHFFFAOYSA-N
MW718.04 g/mol
LogP8.14
Rot. Bonds15

About N-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-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-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide (PubChem CID 163942274) has the molecular formula C37H52FN7O3Si2 and a molecular weight of 718.04 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-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-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide
PubChem CID163942274
Molecular FormulaC37H52FN7O3Si2
Molecular Weight718.04 g/mol
Exact Mass717.37
IUPAC NameN-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide
SMILESCCc1cc(C)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/C37H52FN7O3Si2/c1-9-27-19-26(2)31(38)21-30(27)28-11-12-29-33(20-28)45(25-48-16-18-50(6,7)8)42-35(29)36-41-32-22-43(37(46)40-14-10-13-39)23-34(32)44(36)24-47-15-17-49(3,4)5/h11-12,19-21H,9-10,14-18,22-25H2,1-8H3,(H,40,46)
InChIKeyAJJMIFXORSNKNX-UHFFFAOYSA-N
XLogP8.14
TPSA110.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.04
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[6-(2-ethyl-5-fluoro-4-methylphenyl)-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-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide (CID 163942274) is N-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide is CCc1cc(C)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-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide?
The InChIKey is AJJMIFXORSNKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52FN7O3Si2/c1-9-27-19-26(2)31(38)21-30(27)28-11-12-29-33(20-28)45(25-48-16-18-50(6,7)8)42-35(29)36-41-32-22-43(37(46)40-14-10-13-39)23-34(32)44(36)24-47-15-17-49(3,4)5/h11-12,19-21H,9-10,14-18,22-25H2,1-8H3,(H,40,46).
What are the key properties of N-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-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-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide has a molecular weight of 718.04 g/mol, XLogP of 8.14, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide is sourced from PubChem (CID 163942274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).