2-[4-[2-[amino-(3-ethoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

C25H24F4N8O3 — CID 126543966

About 2-[4-[2-[amino-(3-ethoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

2-[4-[2-[amino-(3-ethoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 126543966) has the molecular formula C25H24F4N8O3 and a molecular weight of 560.51 g/mol. Its IUPAC name is 2-[4-[2-[amino-(3-ethoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[amino-(3-ethoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• PubChem CID: 126543966
• Molecular Formula: C25H24F4N8O3
• Molecular Weight: 560.51 g/mol
• Exact Mass: 560.19
• IUPAC Name: 2-[4-[2-[amino-(3-ethoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• SMILES: CCOc1nn(C)cc1N(N)c1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1
• InChI: InChI=1S/C25H24F4N8O3/c1-3-39-22-18(13-36(2)34-22)37(30)23-31-11-16(12-32-23)14-4-5-15(17(26)8-14)9-21(38)33-20-10-19(40-35-20)24(6-7-24)25(27,28)29/h4-5,8,10-13H,3,6-7,9,30H2,1-2H3,(H,33,35,38)
• InChIKey: HNEHOWGOMWSELT-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 137.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.51
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[amino-(3-ethoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The IUPAC name of 2-[4-[2-[amino-(3-ethoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 126543966) is 2-[4-[2-[amino-(3-ethoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

What is the SMILES notation for 2-[4-[2-[amino-(3-ethoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The canonical SMILES for 2-[4-[2-[amino-(3-ethoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is CCOc1nn(C)cc1N(N)c1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1.

What is the InChIKey of 2-[4-[2-[amino-(3-ethoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The InChIKey is HNEHOWGOMWSELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N8O3/c1-3-39-22-18(13-36(2)34-22)37(30)23-31-11-16(12-32-23)14-4-5-15(17(26)8-14)9-21(38)33-20-10-19(40-35-20)24(6-7-24)25(27,28)29/h4-5,8,10-13H,3,6-7,9,30H2,1-2H3,(H,33,35,38).

What are the key properties of 2-[4-[2-[amino-(3-ethoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

2-[4-[2-[amino-(3-ethoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 560.51 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[amino-(3-ethoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 126543966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).