N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C32H45F2N7O4Si — CID 71279997

About N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71279997) has the molecular formula C32H45F2N7O4Si and a molecular weight of 657.84 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)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-morpholin-4-ylpropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 71279997
• Molecular Formula: C32H45F2N7O4Si
• Molecular Weight: 657.84 g/mol
• Exact Mass: 657.33
• IUPAC Name: N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)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(CCCN4CCOCC4)c4ccc(OC(F)F)cc34)nc12
• InChI: InChI=1S/C32H45F2N7O4Si/c1-32(2,3)37-30(42)24-20-40(21-44-16-17-46(4,5)6)29-28(24)36-25(19-35-29)27-23-18-22(45-31(33)34)8-9-26(23)41(38-27)11-7-10-39-12-14-43-15-13-39/h8-9,18-20,31H,7,10-17,21H2,1-6H3,(H,37,42)
• InChIKey: VKJBPCNSNXMWFU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 108.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.84
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
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-morpholin-4-ylpropyl)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-morpholin-4-ylpropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71279997) is N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)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-morpholin-4-ylpropyl)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-morpholin-4-ylpropyl)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(CCCN4CCOCC4)c4ccc(OC(F)F)cc34)nc12.

What is the InChIKey of N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is VKJBPCNSNXMWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45F2N7O4Si/c1-32(2,3)37-30(42)24-20-40(21-44-16-17-46(4,5)6)29-28(24)36-25(19-35-29)27-23-18-22(45-31(33)34)8-9-26(23)41(38-27)11-7-10-39-12-14-43-15-13-39/h8-9,18-20,31H,7,10-17,21H2,1-6H3,(H,37,42).

What are the key properties of N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 657.84 g/mol, XLogP of 5.61, 13 rotatable bonds, 1 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-morpholin-4-ylpropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71279997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).