N-[(2R,3S)-1,3-dihydroxybutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C25H33FN6O4Si — CID 71288955

About N-[(2R,3S)-1,3-dihydroxybutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(2R,3S)-1,3-dihydroxybutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71288955) has the molecular formula C25H33FN6O4Si and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[(2R,3S)-1,3-dihydroxybutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-1,3-dihydroxybutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 71288955
• Molecular Formula: C25H33FN6O4Si
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.23
• IUPAC Name: N-[(2R,3S)-1,3-dihydroxybutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: C[C@H](O)[C@@H](CO)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(C)c4cc(F)ccc34)nc12
• InChI: InChI=1S/C25H33FN6O4Si/c1-15(34)20(13-33)29-25(35)18-12-32(14-36-8-9-37(3,4)5)24-23(18)28-19(11-27-24)22-17-7-6-16(26)10-21(17)31(2)30-22/h6-7,10-12,15,20,33-34H,8-9,13-14H2,1-5H3,(H,29,35)/t15-,20+/m0/s1
• InChIKey: QFRYWTHHSGJHHO-MGPUTAFESA-N
• XLogP: 2.91
• TPSA: 127.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1,3-dihydroxybutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of N-[(2R,3S)-1,3-dihydroxybutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71288955) is N-[(2R,3S)-1,3-dihydroxybutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for N-[(2R,3S)-1,3-dihydroxybutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for N-[(2R,3S)-1,3-dihydroxybutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is C[C@H](O)[C@@H](CO)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(C)c4cc(F)ccc34)nc12.

What is the InChIKey of N-[(2R,3S)-1,3-dihydroxybutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is QFRYWTHHSGJHHO-MGPUTAFESA-N. The full InChI is InChI=1S/C25H33FN6O4Si/c1-15(34)20(13-33)29-25(35)18-12-32(14-36-8-9-37(3,4)5)24-23(18)28-19(11-27-24)22-17-7-6-16(26)10-21(17)31(2)30-22/h6-7,10-12,15,20,33-34H,8-9,13-14H2,1-5H3,(H,29,35)/t15-,20+/m0/s1.

What are the key properties of N-[(2R,3S)-1,3-dihydroxybutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

N-[(2R,3S)-1,3-dihydroxybutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 528.66 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-1,3-dihydroxybutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71288955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).