N-[[6-[[1-(5-bromo-2-pyridinyl)-4-[1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-yl]butan-2-yl]amino]-2-pyridinyl]sulfonyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide

C36H48BrFN6O4S — CID 165372685

About N-[[6-[[1-(5-bromo-2-pyridinyl)-4-[1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-yl]butan-2-yl]amino]-2-pyridinyl]sulfonyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide

N-[[6-[[1-(5-bromo-2-pyridinyl)-4-[1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-yl]butan-2-yl]amino]-2-pyridinyl]sulfonyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide (PubChem CID 165372685) has the molecular formula C36H48BrFN6O4S and a molecular weight of 759.79 g/mol. Its IUPAC name is N-[[6-[[1-(5-bromo-2-pyridinyl)-4-[1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-yl]butan-2-yl]amino]-2-pyridinyl]sulfonyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[6-[[1-(5-bromo-2-pyridinyl)-4-[1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-yl]butan-2-yl]amino]-2-pyridinyl]sulfonyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide
• PubChem CID: 165372685
• Molecular Formula: C36H48BrFN6O4S
• Molecular Weight: 759.79 g/mol
• Exact Mass: 758.26
• IUPAC Name: N-[[6-[[1-(5-bromo-2-pyridinyl)-4-[1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-yl]butan-2-yl]amino]-2-pyridinyl]sulfonyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide
• SMILES: CC(C)(C)CC(=O)N1CC(CCC(Cc2ccc(Br)cn2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)CC1(C)C
• InChI: InChI=1S/C36H48BrFN6O4S/c1-34(2,3)20-31(45)44-22-23(19-36(44,7)8)12-14-26(18-25-15-13-24(37)21-39-25)40-29-10-9-11-30(42-29)49(47,48)43-33(46)27-16-17-28(35(4,5)6)41-32(27)38/h9-11,13,15-17,21,23,26H,12,14,18-20,22H2,1-8H3,(H,40,42)(H,43,46)
• InChIKey: PUVCIGCFBUFKOK-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 134.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.79
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[6-[[1-(5-bromo-2-pyridinyl)-4-[1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-yl]butan-2-yl]amino]-2-pyridinyl]sulfonyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide?

The IUPAC name of N-[[6-[[1-(5-bromo-2-pyridinyl)-4-[1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-yl]butan-2-yl]amino]-2-pyridinyl]sulfonyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide (CID 165372685) is N-[[6-[[1-(5-bromo-2-pyridinyl)-4-[1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-yl]butan-2-yl]amino]-2-pyridinyl]sulfonyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide.

What is the SMILES notation for N-[[6-[[1-(5-bromo-2-pyridinyl)-4-[1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-yl]butan-2-yl]amino]-2-pyridinyl]sulfonyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide?

The canonical SMILES for N-[[6-[[1-(5-bromo-2-pyridinyl)-4-[1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-yl]butan-2-yl]amino]-2-pyridinyl]sulfonyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide is CC(C)(C)CC(=O)N1CC(CCC(Cc2ccc(Br)cn2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)CC1(C)C.

What is the InChIKey of N-[[6-[[1-(5-bromo-2-pyridinyl)-4-[1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-yl]butan-2-yl]amino]-2-pyridinyl]sulfonyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide?

The InChIKey is PUVCIGCFBUFKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48BrFN6O4S/c1-34(2,3)20-31(45)44-22-23(19-36(44,7)8)12-14-26(18-25-15-13-24(37)21-39-25)40-29-10-9-11-30(42-29)49(47,48)43-33(46)27-16-17-28(35(4,5)6)41-32(27)38/h9-11,13,15-17,21,23,26H,12,14,18-20,22H2,1-8H3,(H,40,42)(H,43,46).

What are the key properties of N-[[6-[[1-(5-bromo-2-pyridinyl)-4-[1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-yl]butan-2-yl]amino]-2-pyridinyl]sulfonyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide?

N-[[6-[[1-(5-bromo-2-pyridinyl)-4-[1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-yl]butan-2-yl]amino]-2-pyridinyl]sulfonyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide has a molecular weight of 759.79 g/mol, XLogP of 7.06, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[[1-(5-bromo-2-pyridinyl)-4-[1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-yl]butan-2-yl]amino]-2-pyridinyl]sulfonyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide is sourced from PubChem (CID 165372685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).