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

C30H26F2N6O4 — CID 170124038

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

N-[4-[[2-amino-3-(3-oxo-3-piperazin-1-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyridine-3-carboxamide (PubChem CID 170124038) has the molecular formula C30H26F2N6O4 and a molecular weight of 572.57 g/mol. Its IUPAC name is N-[4-[[2-amino-3-(3-oxo-3-piperazin-1-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-amino-3-(3-oxo-3-piperazin-1-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyridine-3-carboxamide
• PubChem CID: 170124038
• Molecular Formula: C30H26F2N6O4
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.20
• IUPAC Name: N-[4-[[2-amino-3-(3-oxo-3-piperazin-1-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyridine-3-carboxamide
• SMILES: Nc1nccc(Oc2ccc(NC(=O)C3=CC=CN(c4ccc(F)cc4)C3O)cc2F)c1C#CC(=O)N1CCNCC1
• InChI: InChI=1S/C30H26F2N6O4/c31-19-3-6-21(7-4-19)38-15-1-2-23(30(38)41)29(40)36-20-5-9-26(24(32)18-20)42-25-11-12-35-28(33)22(25)8-10-27(39)37-16-13-34-14-17-37/h1-7,9,11-12,15,18,30,34,41H,13-14,16-17H2,(H2,33,35)(H,36,40)
• InChIKey: FGUCTFGXHPIYRW-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 133.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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]-1-(4-fluorophenyl)-2-hydroxy-2H-pyridine-3-carboxamide?

The IUPAC name of N-[4-[[2-amino-3-(3-oxo-3-piperazin-1-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyridine-3-carboxamide (CID 170124038) is N-[4-[[2-amino-3-(3-oxo-3-piperazin-1-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyridine-3-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]-1-(4-fluorophenyl)-2-hydroxy-2H-pyridine-3-carboxamide?

The canonical SMILES for N-[4-[[2-amino-3-(3-oxo-3-piperazin-1-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyridine-3-carboxamide is Nc1nccc(Oc2ccc(NC(=O)C3=CC=CN(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]-1-(4-fluorophenyl)-2-hydroxy-2H-pyridine-3-carboxamide?

The InChIKey is FGUCTFGXHPIYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6O4/c31-19-3-6-21(7-4-19)38-15-1-2-23(30(38)41)29(40)36-20-5-9-26(24(32)18-20)42-25-11-12-35-28(33)22(25)8-10-27(39)37-16-13-34-14-17-37/h1-7,9,11-12,15,18,30,34,41H,13-14,16-17H2,(H2,33,35)(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]-1-(4-fluorophenyl)-2-hydroxy-2H-pyridine-3-carboxamide?

N-[4-[[2-amino-3-(3-oxo-3-piperazin-1-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyridine-3-carboxamide has a molecular weight of 572.57 g/mol, XLogP of 2.73, 5 rotatable bonds, 4 hydrogen bond donors, and 8 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]-1-(4-fluorophenyl)-2-hydroxy-2H-pyridine-3-carboxamide is sourced from PubChem (CID 170124038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).