2-bromo-N-[5-[hydroxy(dimethyl)silyl]-2,5-dimethylhexan-2-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide

C36H41BrN4O2Si — CID 89424953

IUPAC2-bromo-N-[5-[hydroxy(dimethyl)silyl]-2,5-dimethylhexan-2-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(CCC(C)(C)[Si](C)(C)O)NC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(Br)nc12
InChIInChI=1S/C36H41BrN4O2Si/c1-34(2,22-23-35(3,4)44(5,6)43)40-33(42)29-25-41(32-31(29)39-30(37)24-38-32)36(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-21,24-25,43H,22-23H2,1-6H3,(H,40,42)
InChIKeyCNRZDJZOCGOYPV-UHFFFAOYSA-N
MW669.74 g/mol
LogP8.30
Rot. Bonds10

About 2-bromo-N-[5-[hydroxy(dimethyl)silyl]-2,5-dimethylhexan-2-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide

2-bromo-N-[5-[hydroxy(dimethyl)silyl]-2,5-dimethylhexan-2-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 89424953) has the molecular formula C36H41BrN4O2Si and a molecular weight of 669.74 g/mol. Its IUPAC name is 2-bromo-N-[5-[hydroxy(dimethyl)silyl]-2,5-dimethylhexan-2-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[5-[hydroxy(dimethyl)silyl]-2,5-dimethylhexan-2-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID89424953
Molecular FormulaC36H41BrN4O2Si
Molecular Weight669.74 g/mol
Exact Mass668.22
IUPAC Name2-bromo-N-[5-[hydroxy(dimethyl)silyl]-2,5-dimethylhexan-2-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(CCC(C)(C)[Si](C)(C)O)NC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(Br)nc12
InChIInChI=1S/C36H41BrN4O2Si/c1-34(2,22-23-35(3,4)44(5,6)43)40-33(42)29-25-41(32-31(29)39-30(37)24-38-32)36(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-21,24-25,43H,22-23H2,1-6H3,(H,40,42)
InChIKeyCNRZDJZOCGOYPV-UHFFFAOYSA-N
XLogP8.30
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.74
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-[hydroxy(dimethyl)silyl]-2,5-dimethylhexan-2-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-bromo-N-[5-[hydroxy(dimethyl)silyl]-2,5-dimethylhexan-2-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (CID 89424953) is 2-bromo-N-[5-[hydroxy(dimethyl)silyl]-2,5-dimethylhexan-2-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-bromo-N-[5-[hydroxy(dimethyl)silyl]-2,5-dimethylhexan-2-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-bromo-N-[5-[hydroxy(dimethyl)silyl]-2,5-dimethylhexan-2-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(CCC(C)(C)[Si](C)(C)O)NC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(Br)nc12.
What is the InChIKey of 2-bromo-N-[5-[hydroxy(dimethyl)silyl]-2,5-dimethylhexan-2-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is CNRZDJZOCGOYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41BrN4O2Si/c1-34(2,22-23-35(3,4)44(5,6)43)40-33(42)29-25-41(32-31(29)39-30(37)24-38-32)36(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-21,24-25,43H,22-23H2,1-6H3,(H,40,42).
What are the key properties of 2-bromo-N-[5-[hydroxy(dimethyl)silyl]-2,5-dimethylhexan-2-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
2-bromo-N-[5-[hydroxy(dimethyl)silyl]-2,5-dimethylhexan-2-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 669.74 g/mol, XLogP of 8.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[5-[hydroxy(dimethyl)silyl]-2,5-dimethylhexan-2-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 89424953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).