methyl 6,7-difluoro-2-(3-pyrrolidin-1-ylpropylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate

C22H34F2N4O3Si — CID 140752419

IUPACmethyl 6,7-difluoro-2-(3-pyrrolidin-1-ylpropylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(F)c(F)c2nc(NCCCN3CCCC3)n(COCC[Si](C)(C)C)c12
InChIInChI=1S/C22H34F2N4O3Si/c1-30-21(29)16-14-17(23)18(24)19-20(16)28(15-31-12-13-32(2,3)4)22(26-19)25-8-7-11-27-9-5-6-10-27/h14H,5-13,15H2,1-4H3,(H,25,26)
InChIKeyKHZMITOAVXIZFN-UHFFFAOYSA-N
MW468.62 g/mol
LogP4.31
Rot. Bonds11

About methyl 6,7-difluoro-2-(3-pyrrolidin-1-ylpropylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate

methyl 6,7-difluoro-2-(3-pyrrolidin-1-ylpropylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate (PubChem CID 140752419) has the molecular formula C22H34F2N4O3Si and a molecular weight of 468.62 g/mol. Its IUPAC name is methyl 6,7-difluoro-2-(3-pyrrolidin-1-ylpropylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-difluoro-2-(3-pyrrolidin-1-ylpropylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate
PubChem CID140752419
Molecular FormulaC22H34F2N4O3Si
Molecular Weight468.62 g/mol
Exact Mass468.24
IUPAC Namemethyl 6,7-difluoro-2-(3-pyrrolidin-1-ylpropylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(F)c(F)c2nc(NCCCN3CCCC3)n(COCC[Si](C)(C)C)c12
InChIInChI=1S/C22H34F2N4O3Si/c1-30-21(29)16-14-17(23)18(24)19-20(16)28(15-31-12-13-32(2,3)4)22(26-19)25-8-7-11-27-9-5-6-10-27/h14H,5-13,15H2,1-4H3,(H,25,26)
InChIKeyKHZMITOAVXIZFN-UHFFFAOYSA-N
XLogP4.31
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl 6,7-difluoro-2-(3-pyrrolidin-1-ylpropylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate?
The IUPAC name of methyl 6,7-difluoro-2-(3-pyrrolidin-1-ylpropylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate (CID 140752419) is methyl 6,7-difluoro-2-(3-pyrrolidin-1-ylpropylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 6,7-difluoro-2-(3-pyrrolidin-1-ylpropylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate?
The canonical SMILES for methyl 6,7-difluoro-2-(3-pyrrolidin-1-ylpropylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate is COC(=O)c1cc(F)c(F)c2nc(NCCCN3CCCC3)n(COCC[Si](C)(C)C)c12.
What is the InChIKey of methyl 6,7-difluoro-2-(3-pyrrolidin-1-ylpropylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate?
The InChIKey is KHZMITOAVXIZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F2N4O3Si/c1-30-21(29)16-14-17(23)18(24)19-20(16)28(15-31-12-13-32(2,3)4)22(26-19)25-8-7-11-27-9-5-6-10-27/h14H,5-13,15H2,1-4H3,(H,25,26).
What are the key properties of methyl 6,7-difluoro-2-(3-pyrrolidin-1-ylpropylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate?
methyl 6,7-difluoro-2-(3-pyrrolidin-1-ylpropylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate has a molecular weight of 468.62 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-difluoro-2-(3-pyrrolidin-1-ylpropylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate is sourced from PubChem (CID 140752419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).