N-(1-adamantylmethyl)-6-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

C37H39F3N6O3 — CID 169271285

About N-(1-adamantylmethyl)-6-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

N-(1-adamantylmethyl)-6-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 169271285) has the molecular formula C37H39F3N6O3 and a molecular weight of 672.75 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-6-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1-adamantylmethyl)-6-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 169271285
• Molecular Formula: C37H39F3N6O3
• Molecular Weight: 672.75 g/mol
• Exact Mass: 672.30
• IUPAC Name: N-(1-adamantylmethyl)-6-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
• SMILES: CCOc1cncc(C#Cc2cc(C(=O)N3CCN(c4ccc(C(=O)NCC56CC7CC(CC(C7)C5)C6)nn4)CC3)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C37H39F3N6O3/c1-2-49-31-16-25(21-41-22-31)4-3-24-14-29(17-30(15-24)37(38,39)40)35(48)46-9-7-45(8-10-46)33-6-5-32(43-44-33)34(47)42-23-36-18-26-11-27(19-36)13-28(12-26)20-36/h5-6,14-17,21-22,26-28H,2,7-13,18-20,23H2,1H3,(H,42,47)
• InChIKey: BVBJRXDRHRHJML-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.75
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-6-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-(1-adamantylmethyl)-6-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 169271285) is N-(1-adamantylmethyl)-6-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.

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

The canonical SMILES for N-(1-adamantylmethyl)-6-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is CCOc1cncc(C#Cc2cc(C(=O)N3CCN(c4ccc(C(=O)NCC56CC7CC(CC(C7)C5)C6)nn4)CC3)cc(C(F)(F)F)c2)c1.

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

The InChIKey is BVBJRXDRHRHJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N6O3/c1-2-49-31-16-25(21-41-22-31)4-3-24-14-29(17-30(15-24)37(38,39)40)35(48)46-9-7-45(8-10-46)33-6-5-32(43-44-33)34(47)42-23-36-18-26-11-27(19-36)13-28(12-26)20-36/h5-6,14-17,21-22,26-28H,2,7-13,18-20,23H2,1H3,(H,42,47).

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

N-(1-adamantylmethyl)-6-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 672.75 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantylmethyl)-6-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 169271285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).