N-[3-[7-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide

C28H36N6O4Si — CID 141450300

About N-[3-[7-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide

N-[3-[7-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide (PubChem CID 141450300) has the molecular formula C28H36N6O4Si and a molecular weight of 548.72 g/mol. Its IUPAC name is N-[3-[7-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[7-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide
• PubChem CID: 141450300
• Molecular Formula: C28H36N6O4Si
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.26
• IUPAC Name: N-[3-[7-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2cnc3c(n2)c(-c2cnn(CCOCC)c2)cn3COCC[Si](C)(C)C)c1
• InChI: InChI=1S/C28H36N6O4Si/c1-6-25(35)31-22-9-8-10-23(15-22)38-26-17-29-28-27(32-26)24(19-33(28)20-37-13-14-39(3,4)5)21-16-30-34(18-21)11-12-36-7-2/h6,8-10,15-19H,1,7,11-14,20H2,2-5H3,(H,31,35)
• InChIKey: IOGIUNNLLMXEJW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 105.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide?

The IUPAC name of N-[3-[7-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide (CID 141450300) is N-[3-[7-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[7-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[7-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2cnc3c(n2)c(-c2cnn(CCOCC)c2)cn3COCC[Si](C)(C)C)c1.

What is the InChIKey of N-[3-[7-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide?

The InChIKey is IOGIUNNLLMXEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4Si/c1-6-25(35)31-22-9-8-10-23(15-22)38-26-17-29-28-27(32-26)24(19-33(28)20-37-13-14-39(3,4)5)21-16-30-34(18-21)11-12-36-7-2/h6,8-10,15-19H,1,7,11-14,20H2,2-5H3,(H,31,35).

What are the key properties of N-[3-[7-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide?

N-[3-[7-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide has a molecular weight of 548.72 g/mol, XLogP of 5.56, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 141450300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).