[2-methyl-1-[4-[[5-(1-methylpyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] 2,2,2-trifluoroacetate

C23H21F3N6O4 — CID 122638618

About [2-methyl-1-[4-[[5-(1-methylpyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] 2,2,2-trifluoroacetate

[2-methyl-1-[4-[[5-(1-methylpyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 122638618) has the molecular formula C23H21F3N6O4 and a molecular weight of 502.45 g/mol. Its IUPAC name is [2-methyl-1-[4-[[5-(1-methylpyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-methyl-1-[4-[[5-(1-methylpyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 122638618
• Molecular Formula: C23H21F3N6O4
• Molecular Weight: 502.45 g/mol
• Exact Mass: 502.16
• IUPAC Name: [2-methyl-1-[4-[[5-(1-methylpyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] 2,2,2-trifluoroacetate
• SMILES: Cn1cc(-c2ccc(C(=O)Nc3cn(CC(C)(C)OC(=O)C(F)(F)F)nc3-c3ccccn3)o2)cn1
• InChI: InChI=1S/C23H21F3N6O4/c1-22(2,36-21(34)23(24,25)26)13-32-12-16(19(30-32)15-6-4-5-9-27-15)29-20(33)18-8-7-17(35-18)14-10-28-31(3)11-14/h4-12H,13H2,1-3H3,(H,29,33)
• InChIKey: FEDBLQRCMBPMCE-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 117.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[4-[[5-(1-methylpyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-methyl-1-[4-[[5-(1-methylpyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] 2,2,2-trifluoroacetate (CID 122638618) is [2-methyl-1-[4-[[5-(1-methylpyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-methyl-1-[4-[[5-(1-methylpyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-methyl-1-[4-[[5-(1-methylpyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] 2,2,2-trifluoroacetate is Cn1cc(-c2ccc(C(=O)Nc3cn(CC(C)(C)OC(=O)C(F)(F)F)nc3-c3ccccn3)o2)cn1.

What is the InChIKey of [2-methyl-1-[4-[[5-(1-methylpyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is FEDBLQRCMBPMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O4/c1-22(2,36-21(34)23(24,25)26)13-32-12-16(19(30-32)15-6-4-5-9-27-15)29-20(33)18-8-7-17(35-18)14-10-28-31(3)11-14/h4-12H,13H2,1-3H3,(H,29,33).

What are the key properties of [2-methyl-1-[4-[[5-(1-methylpyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] 2,2,2-trifluoroacetate?

[2-methyl-1-[4-[[5-(1-methylpyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 502.45 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-1-[4-[[5-(1-methylpyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 122638618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).