N-[4-[[2-amino-3-(3-oxo-3-piperazin-1-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide

C29H25F2N7O4 — CID 170123520

About N-[4-[[2-amino-3-(3-oxo-3-piperazin-1-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide

N-[4-[[2-amino-3-(3-oxo-3-piperazin-1-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide (PubChem CID 170123520) has the molecular formula C29H25F2N7O4 and a molecular weight of 573.56 g/mol. Its IUPAC name is N-[4-[[2-amino-3-(3-oxo-3-piperazin-1-ylprop-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-oxo-3-piperazin-1-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide
• PubChem CID: 170123520
• Molecular Formula: C29H25F2N7O4
• Molecular Weight: 573.56 g/mol
• Exact Mass: 573.19
• IUPAC Name: N-[4-[[2-amino-3-(3-oxo-3-piperazin-1-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide
• SMILES: Nc1nccc(Oc2ccc(NC(=O)C3=CC=NN(c4ccc(F)cc4)C3O)cc2F)c1C#CC(=O)N1CCNCC1
• InChI: InChI=1S/C29H25F2N7O4/c30-18-1-4-20(5-2-18)38-29(41)22(9-12-35-38)28(40)36-19-3-7-25(23(31)17-19)42-24-10-11-34-27(32)21(24)6-8-26(39)37-15-13-33-14-16-37/h1-5,7,9-12,17,29,33,41H,13-16H2,(H2,32,34)(H,36,40)
• InChIKey: UVVHRHRXXWWOJD-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 145.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.56
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
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-oxo-3-piperazin-1-ylprop-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-oxo-3-piperazin-1-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide (CID 170123520) is N-[4-[[2-amino-3-(3-oxo-3-piperazin-1-ylprop-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-oxo-3-piperazin-1-ylprop-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-oxo-3-piperazin-1-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide is Nc1nccc(Oc2ccc(NC(=O)C3=CC=NN(c4ccc(F)cc4)C3O)cc2F)c1C#CC(=O)N1CCNCC1.

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

The InChIKey is UVVHRHRXXWWOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N7O4/c30-18-1-4-20(5-2-18)38-29(41)22(9-12-35-38)28(40)36-19-3-7-25(23(31)17-19)42-24-10-11-34-27(32)21(24)6-8-26(39)37-15-13-33-14-16-37/h1-5,7,9-12,17,29,33,41H,13-16H2,(H2,32,34)(H,36,40).

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

N-[4-[[2-amino-3-(3-oxo-3-piperazin-1-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide has a molecular weight of 573.56 g/mol, XLogP of 2.21, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-amino-3-(3-oxo-3-piperazin-1-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-hydroxy-3H-pyridazine-4-carboxamide is sourced from PubChem (CID 170123520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).