tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

C31H35BrClF3N6O5S — CID 165372520

About tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 165372520) has the molecular formula C31H35BrClF3N6O5S and a molecular weight of 776.08 g/mol. Its IUPAC name is tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 165372520
• Molecular Formula: C31H35BrClF3N6O5S
• Molecular Weight: 776.08 g/mol
• Exact Mass: 774.12
• IUPAC Name: tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cccc(C(F)(F)F)n2)CC1(C)C
• InChI: InChI=1S/C31H35BrClF3N6O5S/c1-29(2,3)47-28(44)42-17-18(16-30(42,4)5)12-14-21(20-8-6-9-22(37-20)31(34,35)36)38-24-10-7-11-25(40-24)48(45,46)41-27(43)19-13-15-23(32)39-26(19)33/h6-11,13,15,18,21H,12,14,16-17H2,1-5H3,(H,38,40)(H,41,43)
• InChIKey: FPXYYUKRBAFCIO-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 143.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.08
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 165372520) is tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cccc(C(F)(F)F)n2)CC1(C)C.

What is the InChIKey of tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The InChIKey is FPXYYUKRBAFCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrClF3N6O5S/c1-29(2,3)47-28(44)42-17-18(16-30(42,4)5)12-14-21(20-8-6-9-22(37-20)31(34,35)36)38-24-10-7-11-25(40-24)48(45,46)41-27(43)19-13-15-23(32)39-26(19)33/h6-11,13,15,18,21H,12,14,16-17H2,1-5H3,(H,38,40)(H,41,43).

What are the key properties of tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 776.08 g/mol, XLogP of 7.39, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 165372520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).