N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid

C23H23F3N6O5 — CID 122638616

About N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid

N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 122638616) has the molecular formula C23H23F3N6O5 and a molecular weight of 520.47 g/mol. Its IUPAC name is N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 122638616
• Molecular Formula: C23H23F3N6O5
• Molecular Weight: 520.47 g/mol
• Exact Mass: 520.17
• IUPAC Name: N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(-c2ccc(C(=O)Nc3cn(CC(C)(C)O)nc3-c3ccccn3)o2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H22N6O3.C2HF3O2/c1-21(2,29)13-27-12-16(19(25-27)15-6-4-5-9-22-15)24-20(28)18-8-7-17(30-18)14-10-23-26(3)11-14;3-2(4,5)1(6)7/h4-12,29H,13H2,1-3H3,(H,24,28);(H,6,7)
• InChIKey: DEIMJGRTLLGQGU-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 148.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.47
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid (CID 122638616) is N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(-c2ccc(C(=O)Nc3cn(CC(C)(C)O)nc3-c3ccccn3)o2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is DEIMJGRTLLGQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3.C2HF3O2/c1-21(2,29)13-27-12-16(19(25-27)15-6-4-5-9-22-15)24-20(28)18-8-7-17(30-18)14-10-23-26(3)11-14;3-2(4,5)1(6)7/h4-12,29H,13H2,1-3H3,(H,24,28);(H,6,7).

What are the key properties of N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 520.47 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122638616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).