2-bromo-N-[(3R)-pyrrolidin-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C17H26BrN5O2Si — CID 89424934

IUPAC2-bromo-N-[(3R)-pyrrolidin-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[Si](C)(C)CCOCn1cc(C(=O)N[C@@H]2CCNC2)c2nc(Br)cnc21
InChIInChI=1S/C17H26BrN5O2Si/c1-26(2,3)7-6-25-11-23-10-13(15-16(23)20-9-14(18)22-15)17(24)21-12-4-5-19-8-12/h9-10,12,19H,4-8,11H2,1-3H3,(H,21,24)/t12-/m1/s1
InChIKeyAVACWZNFZPGUPH-GFCCVEGCSA-N
MW440.42 g/mol
LogP2.60
Rot. Bonds7

About 2-bromo-N-[(3R)-pyrrolidin-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

2-bromo-N-[(3R)-pyrrolidin-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 89424934) has the molecular formula C17H26BrN5O2Si and a molecular weight of 440.42 g/mol. Its IUPAC name is 2-bromo-N-[(3R)-pyrrolidin-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[(3R)-pyrrolidin-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID89424934
Molecular FormulaC17H26BrN5O2Si
Molecular Weight440.42 g/mol
Exact Mass439.10
IUPAC Name2-bromo-N-[(3R)-pyrrolidin-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[Si](C)(C)CCOCn1cc(C(=O)N[C@@H]2CCNC2)c2nc(Br)cnc21
InChIInChI=1S/C17H26BrN5O2Si/c1-26(2,3)7-6-25-11-23-10-13(15-16(23)20-9-14(18)22-15)17(24)21-12-4-5-19-8-12/h9-10,12,19H,4-8,11H2,1-3H3,(H,21,24)/t12-/m1/s1
InChIKeyAVACWZNFZPGUPH-GFCCVEGCSA-N
XLogP2.60
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-bromo-N-[(3R)-pyrrolidin-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-bromo-N-[(3R)-pyrrolidin-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 89424934) is 2-bromo-N-[(3R)-pyrrolidin-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-bromo-N-[(3R)-pyrrolidin-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-bromo-N-[(3R)-pyrrolidin-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is C[Si](C)(C)CCOCn1cc(C(=O)N[C@@H]2CCNC2)c2nc(Br)cnc21.
What is the InChIKey of 2-bromo-N-[(3R)-pyrrolidin-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is AVACWZNFZPGUPH-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H26BrN5O2Si/c1-26(2,3)7-6-25-11-23-10-13(15-16(23)20-9-14(18)22-15)17(24)21-12-4-5-19-8-12/h9-10,12,19H,4-8,11H2,1-3H3,(H,21,24)/t12-/m1/s1.
What are the key properties of 2-bromo-N-[(3R)-pyrrolidin-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-bromo-N-[(3R)-pyrrolidin-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 440.42 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3R)-pyrrolidin-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 89424934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).