N-tert-butyl-2-[5-(difluoromethoxy)-1-(4-methyl-4-nitropentyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide

C44H43F2N7O4 — CID 71280547

About N-tert-butyl-2-[5-(difluoromethoxy)-1-(4-methyl-4-nitropentyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide

N-tert-butyl-2-[5-(difluoromethoxy)-1-(4-methyl-4-nitropentyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71280547) has the molecular formula C44H43F2N7O4 and a molecular weight of 771.87 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(difluoromethoxy)-1-(4-methyl-4-nitropentyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[5-(difluoromethoxy)-1-(4-methyl-4-nitropentyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 71280547
• Molecular Formula: C44H43F2N7O4
• Molecular Weight: 771.87 g/mol
• Exact Mass: 771.33
• IUPAC Name: N-tert-butyl-2-[5-(difluoromethoxy)-1-(4-methyl-4-nitropentyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: CC(C)(C)NC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3nn(CCCC(C)(C)[N+](=O)[O-])c4ccc(OC(F)F)cc34)nc12
• InChI: InChI=1S/C44H43F2N7O4/c1-42(2,3)49-40(54)34-28-51(44(29-16-9-6-10-17-29,30-18-11-7-12-19-30)31-20-13-8-14-21-31)39-38(34)48-35(27-47-39)37-33-26-32(57-41(45)46)22-23-36(33)52(50-37)25-15-24-43(4,5)53(55)56/h6-14,16-23,26-28,41H,15,24-25H2,1-5H3,(H,49,54)
• InChIKey: ARVHJFVZUIPIPU-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 130.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.87
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-(difluoromethoxy)-1-(4-methyl-4-nitropentyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of N-tert-butyl-2-[5-(difluoromethoxy)-1-(4-methyl-4-nitropentyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71280547) is N-tert-butyl-2-[5-(difluoromethoxy)-1-(4-methyl-4-nitropentyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for N-tert-butyl-2-[5-(difluoromethoxy)-1-(4-methyl-4-nitropentyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for N-tert-butyl-2-[5-(difluoromethoxy)-1-(4-methyl-4-nitropentyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(C)NC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3nn(CCCC(C)(C)[N+](=O)[O-])c4ccc(OC(F)F)cc34)nc12.

What is the InChIKey of N-tert-butyl-2-[5-(difluoromethoxy)-1-(4-methyl-4-nitropentyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is ARVHJFVZUIPIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43F2N7O4/c1-42(2,3)49-40(54)34-28-51(44(29-16-9-6-10-17-29,30-18-11-7-12-19-30)31-20-13-8-14-21-31)39-38(34)48-35(27-47-39)37-33-26-32(57-41(45)46)22-23-36(33)52(50-37)25-15-24-43(4,5)53(55)56/h6-14,16-23,26-28,41H,15,24-25H2,1-5H3,(H,49,54).

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

N-tert-butyl-2-[5-(difluoromethoxy)-1-(4-methyl-4-nitropentyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 771.87 g/mol, XLogP of 9.25, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[5-(difluoromethoxy)-1-(4-methyl-4-nitropentyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71280547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).