N-[4-[[2-amino-3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

C₂₉H₂₄F₂N₆O₄ — CID 169025755

About N-[4-[[2-amino-3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

N-[4-[[2-amino-3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 169025755) has the molecular formula C₂₉H₂₄F₂N₆O₄ and a molecular weight of 558.55 g/mol. Its IUPAC name is N-[4-[[2-amino-3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-amino-3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 169025755
• Molecular Formula: C₂₉H₂₄F₂N₆O₄
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.18
• IUPAC Name: N-[4-[[2-amino-3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• SMILES: Nc1nccc(Oc2ccc(NC(=O)c3ccnn(-c4ccc(F)cc4)c3=O)cc2F)c1C#CCN1CCOCC1
• InChI: InChI=1S/C29H24F2N6O4/c30-19-3-6-21(7-4-19)37-29(39)23(9-12-34-37)28(38)35-20-5-8-26(24(31)18-20)41-25-10-11-33-27(32)22(25)2-1-13-36-14-16-40-17-15-36/h3-12,18H,13-17H2,(H2,32,33)(H,35,38)
• InChIKey: BGBRYBFLHOCFQV-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-amino-3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The IUPAC name of N-[4-[[2-amino-3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 169025755) is N-[4-[[2-amino-3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

What is the SMILES notation for N-[4-[[2-amino-3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The canonical SMILES for N-[4-[[2-amino-3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is Nc1nccc(Oc2ccc(NC(=O)c3ccnn(-c4ccc(F)cc4)c3=O)cc2F)c1C#CCN1CCOCC1.

What is the InChIKey of N-[4-[[2-amino-3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The InChIKey is BGBRYBFLHOCFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N6O4/c30-19-3-6-21(7-4-19)37-29(39)23(9-12-34-37)28(38)35-20-5-8-26(24(31)18-20)41-25-10-11-33-27(32)22(25)2-1-13-36-14-16-40-17-15-36/h3-12,18H,13-17H2,(H2,32,33)(H,35,38).

What are the key properties of N-[4-[[2-amino-3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

N-[4-[[2-amino-3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 558.55 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-amino-3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 169025755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169025755 — identifiers, structure, computed properties (public domain)

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