3-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxopropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C28H36F2N6O4Si — CID 89421616

About 3-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxopropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

3-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxopropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 89421616) has the molecular formula C28H36F2N6O4Si and a molecular weight of 586.72 g/mol. Its IUPAC name is 3-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxopropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxopropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 89421616
• Molecular Formula: C28H36F2N6O4Si
• Molecular Weight: 586.72 g/mol
• Exact Mass: 586.25
• IUPAC Name: 3-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxopropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: CC(C)(C)c1nc2c(nc1-c1nn(CCC=O)c3ccc(OC(F)F)cc13)c(C(N)=O)cn2COCC[Si](C)(C)C
• InChI: InChI=1S/C28H36F2N6O4Si/c1-28(2,3)24-23(21-18-14-17(40-27(29)30)8-9-20(18)36(34-21)10-7-11-37)32-22-19(25(31)38)15-35(26(22)33-24)16-39-12-13-41(4,5)6/h8-9,11,14-15,27H,7,10,12-13,16H2,1-6H3,(H2,31,38)
• InChIKey: HITKTYLEDIIBMG-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 127.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.72
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxopropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of 3-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxopropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 89421616) is 3-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxopropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for 3-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxopropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for 3-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxopropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(C)c1nc2c(nc1-c1nn(CCC=O)c3ccc(OC(F)F)cc13)c(C(N)=O)cn2COCC[Si](C)(C)C.

What is the InChIKey of 3-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxopropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is HITKTYLEDIIBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N6O4Si/c1-28(2,3)24-23(21-18-14-17(40-27(29)30)8-9-20(18)36(34-21)10-7-11-37)32-22-19(25(31)38)15-35(26(22)33-24)16-39-12-13-41(4,5)6/h8-9,11,14-15,27H,7,10,12-13,16H2,1-6H3,(H2,31,38).

What are the key properties of 3-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxopropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

3-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxopropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 586.72 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxopropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 89421616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).