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

C31H43F2N7O4Si — CID 71280909

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

N-tert-butyl-2-[5-(difluoromethoxy)-1-[3-(3-hydroxyazetidin-1-yl)propyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71280909) has the molecular formula C31H43F2N7O4Si and a molecular weight of 643.81 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(difluoromethoxy)-1-[3-(3-hydroxyazetidin-1-yl)propyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[5-(difluoromethoxy)-1-[3-(3-hydroxyazetidin-1-yl)propyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 71280909
• Molecular Formula: C31H43F2N7O4Si
• Molecular Weight: 643.81 g/mol
• Exact Mass: 643.31
• IUPAC Name: N-tert-butyl-2-[5-(difluoromethoxy)-1-[3-(3-hydroxyazetidin-1-yl)propyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: CC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CCCN4CC(O)C4)c4ccc(OC(F)F)cc34)nc12
• InChI: InChI=1S/C31H43F2N7O4Si/c1-31(2,3)36-29(42)23-18-39(19-43-12-13-45(4,5)6)28-27(23)35-24(15-34-28)26-22-14-21(44-30(32)33)8-9-25(22)40(37-26)11-7-10-38-16-20(41)17-38/h8-9,14-15,18,20,30,41H,7,10-13,16-17,19H2,1-6H3,(H,36,42)
• InChIKey: OWPQBBGBLGCSHI-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 119.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.81
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of N-tert-butyl-2-[5-(difluoromethoxy)-1-[3-(3-hydroxyazetidin-1-yl)propyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71280909) is N-tert-butyl-2-[5-(difluoromethoxy)-1-[3-(3-hydroxyazetidin-1-yl)propyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

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

The canonical SMILES for N-tert-butyl-2-[5-(difluoromethoxy)-1-[3-(3-hydroxyazetidin-1-yl)propyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CCCN4CC(O)C4)c4ccc(OC(F)F)cc34)nc12.

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

The InChIKey is OWPQBBGBLGCSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F2N7O4Si/c1-31(2,3)36-29(42)23-18-39(19-43-12-13-45(4,5)6)28-27(23)35-24(15-34-28)26-22-14-21(44-30(32)33)8-9-25(22)40(37-26)11-7-10-38-16-20(41)17-38/h8-9,14-15,18,20,30,41H,7,10-13,16-17,19H2,1-6H3,(H,36,42).

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

N-tert-butyl-2-[5-(difluoromethoxy)-1-[3-(3-hydroxyazetidin-1-yl)propyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 643.81 g/mol, XLogP of 4.96, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[5-(difluoromethoxy)-1-[3-(3-hydroxyazetidin-1-yl)propyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71280909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).