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

C28H34FN7O2Si — CID 71285589

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

N-[(1S,3R)-3-(cyanomethyl)cyclopentyl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71285589) has the molecular formula C28H34FN7O2Si and a molecular weight of 547.71 g/mol. Its IUPAC name is N-[(1S,3R)-3-(cyanomethyl)cyclopentyl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,3R)-3-(cyanomethyl)cyclopentyl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 71285589
• Molecular Formula: C28H34FN7O2Si
• Molecular Weight: 547.71 g/mol
• Exact Mass: 547.25
• IUPAC Name: N-[(1S,3R)-3-(cyanomethyl)cyclopentyl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: Cn1nc(-c2cnc3c(n2)c(C(=O)N[C@H]2CC[C@@H](CC#N)C2)cn3COCC[Si](C)(C)C)c2ccc(F)cc21
• InChI: InChI=1S/C28H34FN7O2Si/c1-35-24-14-19(29)6-8-21(24)25(34-35)23-15-31-27-26(33-23)22(16-36(27)17-38-11-12-39(2,3)4)28(37)32-20-7-5-18(13-20)9-10-30/h6,8,14-16,18,20H,5,7,9,11-13,17H2,1-4H3,(H,32,37)/t18-,20-/m0/s1
• InChIKey: KKXTUKUIYKQXJS-ICSRJNTNSA-N
• XLogP: 5.25
• TPSA: 110.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.71
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-[(1S,3R)-3-(cyanomethyl)cyclopentyl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71285589) is N-[(1S,3R)-3-(cyanomethyl)cyclopentyl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

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

The canonical SMILES for N-[(1S,3R)-3-(cyanomethyl)cyclopentyl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is Cn1nc(-c2cnc3c(n2)c(C(=O)N[C@H]2CC[C@@H](CC#N)C2)cn3COCC[Si](C)(C)C)c2ccc(F)cc21.

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

The InChIKey is KKXTUKUIYKQXJS-ICSRJNTNSA-N. The full InChI is InChI=1S/C28H34FN7O2Si/c1-35-24-14-19(29)6-8-21(24)25(34-35)23-15-31-27-26(33-23)22(16-36(27)17-38-11-12-39(2,3)4)28(37)32-20-7-5-18(13-20)9-10-30/h6,8,14-16,18,20H,5,7,9,11-13,17H2,1-4H3,(H,32,37)/t18-,20-/m0/s1.

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

N-[(1S,3R)-3-(cyanomethyl)cyclopentyl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 547.71 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R)-3-(cyanomethyl)cyclopentyl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71285589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).