1-[2-[3-(azetidine-1-carbonyl)pyrrol-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

C42H61BrN8O5Si2 — CID 157318495

IUPAC1-[2-[3-(azetidine-1-carbonyl)pyrrol-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-n3ccc(C(=O)N4CCC4)c3)nc12.CC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12
InChIInChI=1S/C25H35N5O3Si.C17H26BrN3O2Si/c1-25(2,3)22(31)19-16-30(17-33-12-13-34(4,5)6)23-21(19)27-20(14-26-23)29-11-8-18(15-29)24(32)28-9-7-10-28;1-17(2,3)15(22)12-10-21(11-23-7-8-24(4,5)6)16-14(12)20-13(18)9-19-16/h8,11,14-16H,7,9-10,12-13,17H2,1-6H3;9-10H,7-8,11H2,1-6H3
InChIKeyBDWSACIVLGBLKI-UHFFFAOYSA-N
MW894.08 g/mol
LogP9.34
Rot. Bonds14

About 1-[2-[3-(azetidine-1-carbonyl)pyrrol-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

1-[2-[3-(azetidine-1-carbonyl)pyrrol-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 157318495) has the molecular formula C42H61BrN8O5Si2 and a molecular weight of 894.08 g/mol. Its IUPAC name is 1-[2-[3-(azetidine-1-carbonyl)pyrrol-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-[3-(azetidine-1-carbonyl)pyrrol-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
PubChem CID157318495
Molecular FormulaC42H61BrN8O5Si2
Molecular Weight894.08 g/mol
Exact Mass892.35
IUPAC Name1-[2-[3-(azetidine-1-carbonyl)pyrrol-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-n3ccc(C(=O)N4CCC4)c3)nc12.CC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12
InChIInChI=1S/C25H35N5O3Si.C17H26BrN3O2Si/c1-25(2,3)22(31)19-16-30(17-33-12-13-34(4,5)6)23-21(19)27-20(14-26-23)29-11-8-18(15-29)24(32)28-9-7-10-28;1-17(2,3)15(22)12-10-21(11-23-7-8-24(4,5)6)16-14(12)20-13(18)9-19-16/h8,11,14-16H,7,9-10,12-13,17H2,1-6H3;9-10H,7-8,11H2,1-6H3
InChIKeyBDWSACIVLGBLKI-UHFFFAOYSA-N
XLogP9.34
TPSA139.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.08
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 1-[2-[3-(azetidine-1-carbonyl)pyrrol-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-[3-(azetidine-1-carbonyl)pyrrol-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 157318495) is 1-[2-[3-(azetidine-1-carbonyl)pyrrol-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-[3-(azetidine-1-carbonyl)pyrrol-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-[3-(azetidine-1-carbonyl)pyrrol-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-n3ccc(C(=O)N4CCC4)c3)nc12.CC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12.
What is the InChIKey of 1-[2-[3-(azetidine-1-carbonyl)pyrrol-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is BDWSACIVLGBLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3Si.C17H26BrN3O2Si/c1-25(2,3)22(31)19-16-30(17-33-12-13-34(4,5)6)23-21(19)27-20(14-26-23)29-11-8-18(15-29)24(32)28-9-7-10-28;1-17(2,3)15(22)12-10-21(11-23-7-8-24(4,5)6)16-14(12)20-13(18)9-19-16/h8,11,14-16H,7,9-10,12-13,17H2,1-6H3;9-10H,7-8,11H2,1-6H3.
What are the key properties of 1-[2-[3-(azetidine-1-carbonyl)pyrrol-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
1-[2-[3-(azetidine-1-carbonyl)pyrrol-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 894.08 g/mol, XLogP of 9.34, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(azetidine-1-carbonyl)pyrrol-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 157318495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).