2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid

C₂₈H₂₅F₃N₆O₄ — CID 70696398

About 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid

2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid (PubChem CID 70696398) has the molecular formula C₂₈H₂₅F₃N₆O₄ and a molecular weight of 566.54 g/mol. Its IUPAC name is 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 70696398
• Molecular Formula: C₂₈H₂₅F₃N₆O₄
• Molecular Weight: 566.54 g/mol
• Exact Mass: 566.19
• IUPAC Name: 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid
• SMILES: Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)c(-c3ccccc3)c2o1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H24N6O2.C2HF3O2/c27-25-20(12-17(13-29-25)18-14-30-32(15-18)19-8-10-28-11-9-19)26-31-21-6-7-22(33)23(24(21)34-26)16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-7,12-15,19,28,33H,8-11H2,(H2,27,29);(H,6,7)
• InChIKey: PAJWMCVFLQXBER-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 152.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.54
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid (CID 70696398) is 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid is Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)c(-c3ccccc3)c2o1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid?

The InChIKey is PAJWMCVFLQXBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2.C2HF3O2/c27-25-20(12-17(13-29-25)18-14-30-32(15-18)19-8-10-28-11-9-19)26-31-21-6-7-22(33)23(24(21)34-26)16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-7,12-15,19,28,33H,8-11H2,(H2,27,29);(H,6,7).

What are the key properties of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid?

2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid has a molecular weight of 566.54 g/mol, XLogP of 5.27, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70696398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 70696398 — identifiers, structure, computed properties (public domain)

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