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

C29H26F6N8O3 — CID 169271396

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

6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide (PubChem CID 169271396) has the molecular formula C29H26F6N8O3 and a molecular weight of 648.57 g/mol. Its IUPAC name is 6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
• PubChem CID: 169271396
• Molecular Formula: C29H26F6N8O3
• Molecular Weight: 648.57 g/mol
• Exact Mass: 648.20
• IUPAC Name: 6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
• SMILES: CCOc1cncc(-c2cnn(-c3cc(C(=O)N4CCN(c5ccc(C(=O)NCC(F)(F)F)nn5)CC4)cc(C(F)(F)F)c3)c2)c1
• InChI: InChI=1S/C29H26F6N8O3/c1-2-46-23-11-19(13-36-15-23)20-14-38-43(16-20)22-10-18(9-21(12-22)29(33,34)35)27(45)42-7-5-41(6-8-42)25-4-3-24(39-40-25)26(44)37-17-28(30,31)32/h3-4,9-16H,2,5-8,17H2,1H3,(H,37,44)
• InChIKey: ABEXBFVNNKDINL-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.57
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide (CID 169271396) is 6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide.

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

The canonical SMILES for 6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide is CCOc1cncc(-c2cnn(-c3cc(C(=O)N4CCN(c5ccc(C(=O)NCC(F)(F)F)nn5)CC4)cc(C(F)(F)F)c3)c2)c1.

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

The InChIKey is ABEXBFVNNKDINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N8O3/c1-2-46-23-11-19(13-36-15-23)20-14-38-43(16-20)22-10-18(9-21(12-22)29(33,34)35)27(45)42-7-5-41(6-8-42)25-4-3-24(39-40-25)26(44)37-17-28(30,31)32/h3-4,9-16H,2,5-8,17H2,1H3,(H,37,44).

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

6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide has a molecular weight of 648.57 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 169271396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).