N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide

C25H26FN5O4S — CID 175293987

About N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide

N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide (PubChem CID 175293987) has the molecular formula C25H26FN5O4S and a molecular weight of 511.58 g/mol. Its IUPAC name is N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide.

Molecular Properties

• Compound Name: N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide
• PubChem CID: 175293987
• Molecular Formula: C25H26FN5O4S
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.17
• IUPAC Name: N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide
• SMILES: CCCCS(=O)(=O)[NH+]([O-])c1cccc(C(=O)c2c[nH]c3ncc(-c4ccc(N(C)C)nc4)cc23)c1F
• InChI: InChI=1S/C25H26FN5O4S/c1-4-5-11-36(34,35)31(33)21-8-6-7-18(23(21)26)24(32)20-15-29-25-19(20)12-17(14-28-25)16-9-10-22(27-13-16)30(2)3/h6-10,12-15,31H,4-5,11H2,1-3H3,(H,28,29)
• InChIKey: LOJRDCWOCPWDRA-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 123.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide?

The IUPAC name of N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide (CID 175293987) is N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide.

What is the SMILES notation for N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide?

The canonical SMILES for N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide is CCCCS(=O)(=O)[NH+]([O-])c1cccc(C(=O)c2c[nH]c3ncc(-c4ccc(N(C)C)nc4)cc23)c1F.

What is the InChIKey of N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide?

The InChIKey is LOJRDCWOCPWDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4S/c1-4-5-11-36(34,35)31(33)21-8-6-7-18(23(21)26)24(32)20-15-29-25-19(20)12-17(14-28-25)16-9-10-22(27-13-16)30(2)3/h6-10,12-15,31H,4-5,11H2,1-3H3,(H,28,29).

What are the key properties of N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide?

N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide has a molecular weight of 511.58 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butylsulfonyl-3-[5-[6-(dimethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorobenzeneamine oxide is sourced from PubChem (CID 175293987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).