1-[4-[4-[6-amino-5-(5-hydroxy-6-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C25H25F3N6O5 — CID 70688062

About 1-[4-[4-[6-amino-5-(5-hydroxy-6-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

1-[4-[4-[6-amino-5-(5-hydroxy-6-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 70688062) has the molecular formula C25H25F3N6O5 and a molecular weight of 546.51 g/mol. Its IUPAC name is 1-[4-[4-[6-amino-5-(5-hydroxy-6-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[6-amino-5-(5-hydroxy-6-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 70688062
• Molecular Formula: C25H25F3N6O5
• Molecular Weight: 546.51 g/mol
• Exact Mass: 546.18
• IUPAC Name: 1-[4-[4-[6-amino-5-(5-hydroxy-6-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5cc(O)c(C)cc5o4)c3)cn2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H24N6O3.C2HF3O2/c1-13-7-21-19(9-20(13)31)27-23(32-21)18-8-15(10-25-22(18)24)16-11-26-29(12-16)17-3-5-28(6-4-17)14(2)30;3-2(4,5)1(6)7/h7-12,17,31H,3-6H2,1-2H3,(H2,24,25);(H,6,7)
• InChIKey: SQNUPBBRIIIPOR-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 160.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-amino-5-(5-hydroxy-6-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[4-[4-[6-amino-5-(5-hydroxy-6-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 70688062) is 1-[4-[4-[6-amino-5-(5-hydroxy-6-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[4-[4-[6-amino-5-(5-hydroxy-6-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[4-[4-[6-amino-5-(5-hydroxy-6-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5cc(O)c(C)cc5o4)c3)cn2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-[4-[6-amino-5-(5-hydroxy-6-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is SQNUPBBRIIIPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3.C2HF3O2/c1-13-7-21-19(9-20(13)31)27-23(32-21)18-8-15(10-25-22(18)24)16-11-26-29(12-16)17-3-5-28(6-4-17)14(2)30;3-2(4,5)1(6)7/h7-12,17,31H,3-6H2,1-2H3,(H2,24,25);(H,6,7).

What are the key properties of 1-[4-[4-[6-amino-5-(5-hydroxy-6-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

1-[4-[4-[6-amino-5-(5-hydroxy-6-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 546.51 g/mol, XLogP of 4.17, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[6-amino-5-(5-hydroxy-6-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70688062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).