6-bromo-2-oxo-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]chromene-3-carboxamide

C26H15BrN6O3 — CID 16873405

About 6-bromo-2-oxo-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]chromene-3-carboxamide

6-bromo-2-oxo-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]chromene-3-carboxamide (PubChem CID 16873405) has the molecular formula C26H15BrN6O3 and a molecular weight of 539.35 g/mol. Its IUPAC name is 6-bromo-2-oxo-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]chromene-3-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-2-oxo-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]chromene-3-carboxamide
• PubChem CID: 16873405
• Molecular Formula: C26H15BrN6O3
• Molecular Weight: 539.35 g/mol
• Exact Mass: 538.04
• IUPAC Name: 6-bromo-2-oxo-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]chromene-3-carboxamide
• SMILES: O=C(Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1)c1cc2cc(Br)ccc2oc1=O
• InChI: InChI=1S/C26H15BrN6O3/c27-18-6-8-22-17(11-18)13-20(26(35)36-22)25(34)29-19-5-1-3-15(12-19)21-7-9-23-30-31-24(33(23)32-21)16-4-2-10-28-14-16/h1-14H,(H,29,34)
• InChIKey: XEHGFDVNECBRCL-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 115.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.35
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-oxo-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]chromene-3-carboxamide?

The IUPAC name of 6-bromo-2-oxo-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]chromene-3-carboxamide (CID 16873405) is 6-bromo-2-oxo-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]chromene-3-carboxamide.

What is the SMILES notation for 6-bromo-2-oxo-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]chromene-3-carboxamide?

The canonical SMILES for 6-bromo-2-oxo-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]chromene-3-carboxamide is O=C(Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1)c1cc2cc(Br)ccc2oc1=O.

What is the InChIKey of 6-bromo-2-oxo-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]chromene-3-carboxamide?

The InChIKey is XEHGFDVNECBRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15BrN6O3/c27-18-6-8-22-17(11-18)13-20(26(35)36-22)25(34)29-19-5-1-3-15(12-19)21-7-9-23-30-31-24(33(23)32-21)16-4-2-10-28-14-16/h1-14H,(H,29,34).

What are the key properties of 6-bromo-2-oxo-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]chromene-3-carboxamide?

6-bromo-2-oxo-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]chromene-3-carboxamide has a molecular weight of 539.35 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-oxo-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]chromene-3-carboxamide is sourced from PubChem (CID 16873405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).