2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)-2,3-difluorophenyl]-N-[3-(3-methylbut-3-enyl)-1,2-oxazol-5-yl]acetamide

C23H24F2N6O2 — CID 167059281

About 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)-2,3-difluorophenyl]-N-[3-(3-methylbut-3-enyl)-1,2-oxazol-5-yl]acetamide

2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)-2,3-difluorophenyl]-N-[3-(3-methylbut-3-enyl)-1,2-oxazol-5-yl]acetamide (PubChem CID 167059281) has the molecular formula C23H24F2N6O2 and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)-2,3-difluorophenyl]-N-[3-(3-methylbut-3-enyl)-1,2-oxazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)-2,3-difluorophenyl]-N-[3-(3-methylbut-3-enyl)-1,2-oxazol-5-yl]acetamide
• PubChem CID: 167059281
• Molecular Formula: C23H24F2N6O2
• Molecular Weight: 454.48 g/mol
• Exact Mass: 454.19
• IUPAC Name: 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)-2,3-difluorophenyl]-N-[3-(3-methylbut-3-enyl)-1,2-oxazol-5-yl]acetamide
• SMILES: C=C(C)CCc1cc(NC(=O)Cc2ccc(-c3nn(C(C)C)c(N)c3C#N)c(F)c2F)on1
• InChI: InChI=1S/C23H24F2N6O2/c1-12(2)5-7-15-10-19(33-30-15)28-18(32)9-14-6-8-16(21(25)20(14)24)22-17(11-26)23(27)31(29-22)13(3)4/h6,8,10,13H,1,5,7,9,27H2,2-4H3,(H,28,32)
• InChIKey: BAPWHRJPDFBUBG-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 122.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.48
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)-2,3-difluorophenyl]-N-[3-(3-methylbut-3-enyl)-1,2-oxazol-5-yl]acetamide?

The IUPAC name of 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)-2,3-difluorophenyl]-N-[3-(3-methylbut-3-enyl)-1,2-oxazol-5-yl]acetamide (CID 167059281) is 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)-2,3-difluorophenyl]-N-[3-(3-methylbut-3-enyl)-1,2-oxazol-5-yl]acetamide.

What is the SMILES notation for 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)-2,3-difluorophenyl]-N-[3-(3-methylbut-3-enyl)-1,2-oxazol-5-yl]acetamide?

The canonical SMILES for 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)-2,3-difluorophenyl]-N-[3-(3-methylbut-3-enyl)-1,2-oxazol-5-yl]acetamide is C=C(C)CCc1cc(NC(=O)Cc2ccc(-c3nn(C(C)C)c(N)c3C#N)c(F)c2F)on1.

What is the InChIKey of 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)-2,3-difluorophenyl]-N-[3-(3-methylbut-3-enyl)-1,2-oxazol-5-yl]acetamide?

The InChIKey is BAPWHRJPDFBUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O2/c1-12(2)5-7-15-10-19(33-30-15)28-18(32)9-14-6-8-16(21(25)20(14)24)22-17(11-26)23(27)31(29-22)13(3)4/h6,8,10,13H,1,5,7,9,27H2,2-4H3,(H,28,32).

What are the key properties of 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)-2,3-difluorophenyl]-N-[3-(3-methylbut-3-enyl)-1,2-oxazol-5-yl]acetamide?

2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)-2,3-difluorophenyl]-N-[3-(3-methylbut-3-enyl)-1,2-oxazol-5-yl]acetamide has a molecular weight of 454.48 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)-2,3-difluorophenyl]-N-[3-(3-methylbut-3-enyl)-1,2-oxazol-5-yl]acetamide is sourced from PubChem (CID 167059281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).