methyl 2-[5,5-difluoro-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4a,6-dihydro-4H-cyclopropa[f]indazol-3-yl]-3H-benzimidazole-5-carboxylate

C24H30F2N4O3Si — CID 171441664

IUPACmethyl 2-[5,5-difluoro-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4a,6-dihydro-4H-cyclopropa[f]indazol-3-yl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3nn(COCC[Si](C)(C)C)c4c3CC3C(F)(F)C3(C)C4)[nH]c2c1
InChIInChI=1S/C24H30F2N4O3Si/c1-23-12-18-15(11-19(23)24(23,25)26)20(29-30(18)13-33-8-9-34(3,4)5)21-27-16-7-6-14(22(31)32-2)10-17(16)28-21/h6-7,10,19H,8-9,11-13H2,1-5H3,(H,27,28)
InChIKeyCAIRBVUENCLTKU-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.90
Rot. Bonds7

About methyl 2-[5,5-difluoro-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4a,6-dihydro-4H-cyclopropa[f]indazol-3-yl]-3H-benzimidazole-5-carboxylate

methyl 2-[5,5-difluoro-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4a,6-dihydro-4H-cyclopropa[f]indazol-3-yl]-3H-benzimidazole-5-carboxylate (PubChem CID 171441664) has the molecular formula C24H30F2N4O3Si and a molecular weight of 488.61 g/mol. Its IUPAC name is methyl 2-[5,5-difluoro-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4a,6-dihydro-4H-cyclopropa[f]indazol-3-yl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5,5-difluoro-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4a,6-dihydro-4H-cyclopropa[f]indazol-3-yl]-3H-benzimidazole-5-carboxylate
PubChem CID171441664
Molecular FormulaC24H30F2N4O3Si
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Namemethyl 2-[5,5-difluoro-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4a,6-dihydro-4H-cyclopropa[f]indazol-3-yl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3nn(COCC[Si](C)(C)C)c4c3CC3C(F)(F)C3(C)C4)[nH]c2c1
InChIInChI=1S/C24H30F2N4O3Si/c1-23-12-18-15(11-19(23)24(23,25)26)20(29-30(18)13-33-8-9-34(3,4)5)21-27-16-7-6-14(22(31)32-2)10-17(16)28-21/h6-7,10,19H,8-9,11-13H2,1-5H3,(H,27,28)
InChIKeyCAIRBVUENCLTKU-UHFFFAOYSA-N
XLogP4.90
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 2-[5,5-difluoro-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4a,6-dihydro-4H-cyclopropa[f]indazol-3-yl]-3H-benzimidazole-5-carboxylate with MolForge

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Related Compounds

N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-methoxy-3H-benzimidazol-5-yl]-N-methylacetamide
CID 171441686
N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-7-fluoro-6-methyl-3H-benzimidazol-5-yl]-N-methylacetamide
CID 171441681
2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-N-methyl-1H-imidazo[4,5-b]pyridin-6-amine
CID 164532385
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902829
2-[[3-(1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 141075677
methyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate
CID 171630161
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate
CID 136663209
methyl 1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 140802943
methyl 2-(3-fluorophenyl)-3H-benzimidazole-5-carboxylate
CID 56737080

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5,5-difluoro-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4a,6-dihydro-4H-cyclopropa[f]indazol-3-yl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[5,5-difluoro-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4a,6-dihydro-4H-cyclopropa[f]indazol-3-yl]-3H-benzimidazole-5-carboxylate (CID 171441664) is methyl 2-[5,5-difluoro-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4a,6-dihydro-4H-cyclopropa[f]indazol-3-yl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[5,5-difluoro-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4a,6-dihydro-4H-cyclopropa[f]indazol-3-yl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[5,5-difluoro-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4a,6-dihydro-4H-cyclopropa[f]indazol-3-yl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(-c3nn(COCC[Si](C)(C)C)c4c3CC3C(F)(F)C3(C)C4)[nH]c2c1.
What is the InChIKey of methyl 2-[5,5-difluoro-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4a,6-dihydro-4H-cyclopropa[f]indazol-3-yl]-3H-benzimidazole-5-carboxylate?
The InChIKey is CAIRBVUENCLTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O3Si/c1-23-12-18-15(11-19(23)24(23,25)26)20(29-30(18)13-33-8-9-34(3,4)5)21-27-16-7-6-14(22(31)32-2)10-17(16)28-21/h6-7,10,19H,8-9,11-13H2,1-5H3,(H,27,28).
What are the key properties of methyl 2-[5,5-difluoro-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4a,6-dihydro-4H-cyclopropa[f]indazol-3-yl]-3H-benzimidazole-5-carboxylate?
methyl 2-[5,5-difluoro-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4a,6-dihydro-4H-cyclopropa[f]indazol-3-yl]-3H-benzimidazole-5-carboxylate has a molecular weight of 488.61 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5,5-difluoro-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4a,6-dihydro-4H-cyclopropa[f]indazol-3-yl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 171441664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).