sodium;N-(5-acetyl-1-methylpyrazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;boranuide;N-[5-(1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide

C36H36BF6N12NaO4 — CID 159050482

About sodium;N-(5-acetyl-1-methylpyrazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;boranuide;N-[5-(1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide

sodium;N-(5-acetyl-1-methylpyrazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;boranuide;N-[5-(1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (PubChem CID 159050482) has the molecular formula C36H36BF6N12NaO4 and a molecular weight of 848.55 g/mol. Its IUPAC name is sodium;N-(5-acetyl-1-methylpyrazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;boranuide;N-[5-(1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: sodium;N-(5-acetyl-1-methylpyrazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;boranuide;N-[5-(1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
• PubChem CID: 159050482
• Molecular Formula: C36H36BF6N12NaO4
• Molecular Weight: 848.55 g/mol
• Exact Mass: 848.29
• IUPAC Name: sodium;N-(5-acetyl-1-methylpyrazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;boranuide;N-[5-(1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
• SMILES: CC(=O)c1c(NC(=O)c2ccnc(Nc3ccc(C(F)(F)F)cn3)c2)cnn1C.CC(O)c1c(NC(=O)c2ccnc(Nc3ccc(C(F)(F)F)cn3)c2)cnn1C.[BH4-].[Na+]
• InChI: InChI=1S/C18H17F3N6O2.C18H15F3N6O2.BH4.Na/c2*1-10(28)16-13(9-24-27(16)2)25-17(29)11-5-6-22-15(7-11)26-14-4-3-12(8-23-14)18(19,20)21;;/h3-10,28H,1-2H3,(H,25,29)(H,22,23,26);3-9H,1-2H3,(H,25,29)(H,22,23,26);1H4;/q;;-1;+1
• InChIKey: SJHGMGLNVHJYOU-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 206.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.55
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;N-(5-acetyl-1-methylpyrazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;boranuide;N-[5-(1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?

The IUPAC name of sodium;N-(5-acetyl-1-methylpyrazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;boranuide;N-[5-(1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (CID 159050482) is sodium;N-(5-acetyl-1-methylpyrazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;boranuide;N-[5-(1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.

What is the SMILES notation for sodium;N-(5-acetyl-1-methylpyrazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;boranuide;N-[5-(1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?

The canonical SMILES for sodium;N-(5-acetyl-1-methylpyrazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;boranuide;N-[5-(1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is CC(=O)c1c(NC(=O)c2ccnc(Nc3ccc(C(F)(F)F)cn3)c2)cnn1C.CC(O)c1c(NC(=O)c2ccnc(Nc3ccc(C(F)(F)F)cn3)c2)cnn1C.[BH4-].[Na+].

What is the InChIKey of sodium;N-(5-acetyl-1-methylpyrazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;boranuide;N-[5-(1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?

The InChIKey is SJHGMGLNVHJYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2.C18H15F3N6O2.BH4.Na/c2*1-10(28)16-13(9-24-27(16)2)25-17(29)11-5-6-22-15(7-11)26-14-4-3-12(8-23-14)18(19,20)21;;/h3-10,28H,1-2H3,(H,25,29)(H,22,23,26);3-9H,1-2H3,(H,25,29)(H,22,23,26);1H4;/q;;-1;+1.

What are the key properties of sodium;N-(5-acetyl-1-methylpyrazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;boranuide;N-[5-(1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?

sodium;N-(5-acetyl-1-methylpyrazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;boranuide;N-[5-(1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide has a molecular weight of 848.55 g/mol, XLogP of 2.26, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;N-(5-acetyl-1-methylpyrazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;boranuide;N-[5-(1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 159050482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).