N-tert-butylsulfonyl-6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

C27H28N6O5S — CID 169272932

About N-tert-butylsulfonyl-6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

N-tert-butylsulfonyl-6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 169272932) has the molecular formula C27H28N6O5S and a molecular weight of 548.63 g/mol. Its IUPAC name is N-tert-butylsulfonyl-6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butylsulfonyl-6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 169272932
• Molecular Formula: C27H28N6O5S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.18
• IUPAC Name: N-tert-butylsulfonyl-6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
• SMILES: CC(C)(C)S(=O)(=O)NC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C#Cc3cncc(O)c3)CC2)nn1
• InChI: InChI=1S/C27H28N6O5S/c1-27(2,3)39(37,38)31-25(35)23-10-11-24(30-29-23)32-12-14-33(15-13-32)26(36)22-7-5-4-6-20(22)9-8-19-16-21(34)18-28-17-19/h4-7,10-11,16-18,34H,12-15H2,1-3H3,(H,31,35)
• InChIKey: MIJAAUDIMLBGCT-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 145.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	1.80
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-tert-butylsulfonyl-6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-tert-butylsulfonyl-6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 169272932) is N-tert-butylsulfonyl-6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-tert-butylsulfonyl-6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-tert-butylsulfonyl-6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is CC(C)(C)S(=O)(=O)NC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C#Cc3cncc(O)c3)CC2)nn1.

What is the InChIKey of N-tert-butylsulfonyl-6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?

The InChIKey is MIJAAUDIMLBGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O5S/c1-27(2,3)39(37,38)31-25(35)23-10-11-24(30-29-23)32-12-14-33(15-13-32)26(36)22-7-5-4-6-20(22)9-8-19-16-21(34)18-28-17-19/h4-7,10-11,16-18,34H,12-15H2,1-3H3,(H,31,35).

What are the key properties of N-tert-butylsulfonyl-6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?

N-tert-butylsulfonyl-6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 548.63 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butylsulfonyl-6-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 169272932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).