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

C26H27F3N6O5 — CID 70681670

About 1-[4-[4-[6-amino-5-(5-hydroxy-4,6-dimethyl-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-4,6-dimethyl-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 70681670) has the molecular formula C26H27F3N6O5 and a molecular weight of 560.53 g/mol. Its IUPAC name is 1-[4-[4-[6-amino-5-(5-hydroxy-4,6-dimethyl-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-4,6-dimethyl-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 70681670
• Molecular Formula: C26H27F3N6O5
• Molecular Weight: 560.53 g/mol
• Exact Mass: 560.20
• IUPAC Name: 1-[4-[4-[6-amino-5-(5-hydroxy-4,6-dimethyl-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(-c4nc5c(C)c(O)c(C)cc5o4)c3)cn2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26N6O3.C2HF3O2/c1-13-8-20-21(14(2)22(13)32)28-24(33-20)19-9-16(10-26-23(19)25)17-11-27-30(12-17)18-4-6-29(7-5-18)15(3)31;3-2(4,5)1(6)7/h8-12,18,32H,4-7H2,1-3H3,(H2,25,26);(H,6,7)
• InChIKey: NIKZLQCTIMNCPH-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 160.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.53
LogP ≤ 5	4.47
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-4,6-dimethyl-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-4,6-dimethyl-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 70681670) is 1-[4-[4-[6-amino-5-(5-hydroxy-4,6-dimethyl-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-4,6-dimethyl-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-4,6-dimethyl-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(-c4nc5c(C)c(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-4,6-dimethyl-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is NIKZLQCTIMNCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3.C2HF3O2/c1-13-8-20-21(14(2)22(13)32)28-24(33-20)19-9-16(10-26-23(19)25)17-11-27-30(12-17)18-4-6-29(7-5-18)15(3)31;3-2(4,5)1(6)7/h8-12,18,32H,4-7H2,1-3H3,(H2,25,26);(H,6,7).

What are the key properties of 1-[4-[4-[6-amino-5-(5-hydroxy-4,6-dimethyl-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-4,6-dimethyl-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 560.53 g/mol, XLogP of 4.47, 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-4,6-dimethyl-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70681670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).