6-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide

C24H20F3N7O3 — CID 178064636

About 6-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide

6-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide (PubChem CID 178064636) has the molecular formula C24H20F3N7O3 and a molecular weight of 511.46 g/mol. Its IUPAC name is 6-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
• PubChem CID: 178064636
• Molecular Formula: C24H20F3N7O3
• Molecular Weight: 511.46 g/mol
• Exact Mass: 511.16
• IUPAC Name: 6-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
• SMILES: O=C(NCC(F)(F)F)c1ccc(N2CCN(C(=O)c3cncc(C#Cc4cncc(O)c4)c3)CC2)nn1
• InChI: InChI=1S/C24H20F3N7O3/c25-24(26,27)15-30-22(36)20-3-4-21(32-31-20)33-5-7-34(8-6-33)23(37)18-9-16(11-28-13-18)1-2-17-10-19(35)14-29-12-17/h3-4,9-14,35H,5-8,15H2,(H,30,36)
• InChIKey: AUOPLFOTFFVDDE-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.46
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
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 6-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide (CID 178064636) is 6-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide is O=C(NCC(F)(F)F)c1ccc(N2CCN(C(=O)c3cncc(C#Cc4cncc(O)c4)c3)CC2)nn1.

What is the InChIKey of 6-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide?

The InChIKey is AUOPLFOTFFVDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O3/c25-24(26,27)15-30-22(36)20-3-4-21(32-31-20)33-5-7-34(8-6-33)23(37)18-9-16(11-28-13-18)1-2-17-10-19(35)14-29-12-17/h3-4,9-14,35H,5-8,15H2,(H,30,36).

What are the key properties of 6-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide?

6-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide has a molecular weight of 511.46 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 178064636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).