N-[4-[[2-amino-3-[3-[2-methoxyethoxy(methyl)amino]-3-oxoprop-1-ynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide

C29H26F2N6O6 — CID 170123519

About N-[4-[[2-amino-3-[3-[2-methoxyethoxy(methyl)amino]-3-oxoprop-1-ynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide

N-[4-[[2-amino-3-[3-[2-methoxyethoxy(methyl)amino]-3-oxoprop-1-ynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide (PubChem CID 170123519) has the molecular formula C29H26F2N6O6 and a molecular weight of 592.56 g/mol. Its IUPAC name is N-[4-[[2-amino-3-[3-[2-methoxyethoxy(methyl)amino]-3-oxoprop-1-ynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-amino-3-[3-[2-methoxyethoxy(methyl)amino]-3-oxoprop-1-ynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide
• PubChem CID: 170123519
• Molecular Formula: C29H26F2N6O6
• Molecular Weight: 592.56 g/mol
• Exact Mass: 592.19
• IUPAC Name: N-[4-[[2-amino-3-[3-[2-methoxyethoxy(methyl)amino]-3-oxoprop-1-ynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide
• SMILES: COCCON(C)C(=O)C#Cc1c(Oc2ccc(NC(=O)C3=CC=NN(c4ccc(F)cc4)C3O)cc2F)ccnc1N
• InChI: InChI=1S/C29H26F2N6O6/c1-36(42-16-15-41-2)26(38)10-8-21-24(12-13-33-27(21)32)43-25-9-5-19(17-23(25)31)35-28(39)22-11-14-34-37(29(22)40)20-6-3-18(30)4-7-20/h3-7,9,11-14,17,29,40H,15-16H2,1-2H3,(H2,32,33)(H,35,39)
• InChIKey: BZYZZSPTGATNPP-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 151.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.56
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-amino-3-[3-[2-methoxyethoxy(methyl)amino]-3-oxoprop-1-ynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide?

The IUPAC name of N-[4-[[2-amino-3-[3-[2-methoxyethoxy(methyl)amino]-3-oxoprop-1-ynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide (CID 170123519) is N-[4-[[2-amino-3-[3-[2-methoxyethoxy(methyl)amino]-3-oxoprop-1-ynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide.

What is the SMILES notation for N-[4-[[2-amino-3-[3-[2-methoxyethoxy(methyl)amino]-3-oxoprop-1-ynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide?

The canonical SMILES for N-[4-[[2-amino-3-[3-[2-methoxyethoxy(methyl)amino]-3-oxoprop-1-ynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide is COCCON(C)C(=O)C#Cc1c(Oc2ccc(NC(=O)C3=CC=NN(c4ccc(F)cc4)C3O)cc2F)ccnc1N.

What is the InChIKey of N-[4-[[2-amino-3-[3-[2-methoxyethoxy(methyl)amino]-3-oxoprop-1-ynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide?

The InChIKey is BZYZZSPTGATNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O6/c1-36(42-16-15-41-2)26(38)10-8-21-24(12-13-33-27(21)32)43-25-9-5-19(17-23(25)31)35-28(39)22-11-14-34-37(29(22)40)20-6-3-18(30)4-7-20/h3-7,9,11-14,17,29,40H,15-16H2,1-2H3,(H2,32,33)(H,35,39).

What are the key properties of N-[4-[[2-amino-3-[3-[2-methoxyethoxy(methyl)amino]-3-oxoprop-1-ynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide?

N-[4-[[2-amino-3-[3-[2-methoxyethoxy(methyl)amino]-3-oxoprop-1-ynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide has a molecular weight of 592.56 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-amino-3-[3-[2-methoxyethoxy(methyl)amino]-3-oxoprop-1-ynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide is sourced from PubChem (CID 170123519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).