5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(1H-pyrazol-5-yl)-1,3-benzoxazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid

C25H23F3N8O3 — CID 70688049

About 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(1H-pyrazol-5-yl)-1,3-benzoxazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid

5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(1H-pyrazol-5-yl)-1,3-benzoxazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 70688049) has the molecular formula C25H23F3N8O3 and a molecular weight of 540.51 g/mol. Its IUPAC name is 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(1H-pyrazol-5-yl)-1,3-benzoxazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(1H-pyrazol-5-yl)-1,3-benzoxazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 70688049
• Molecular Formula: C25H23F3N8O3
• Molecular Weight: 540.51 g/mol
• Exact Mass: 540.18
• IUPAC Name: 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(1H-pyrazol-5-yl)-1,3-benzoxazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(-c3ccn[nH]3)cc2o1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H22N8O.C2HF3O2/c24-22-18(23-29-20-2-1-14(10-21(20)32-23)19-5-8-27-30-19)9-15(11-26-22)16-12-28-31(13-16)17-3-6-25-7-4-17;3-2(4,5)1(6)7/h1-2,5,8-13,17,25H,3-4,6-7H2,(H2,24,26)(H,27,30);(H,6,7)
• InChIKey: HMQOLXCAVXYFNW-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 160.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.51
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(1H-pyrazol-5-yl)-1,3-benzoxazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(1H-pyrazol-5-yl)-1,3-benzoxazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 70688049) is 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(1H-pyrazol-5-yl)-1,3-benzoxazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(1H-pyrazol-5-yl)-1,3-benzoxazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(1H-pyrazol-5-yl)-1,3-benzoxazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid is Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(-c3ccn[nH]3)cc2o1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(1H-pyrazol-5-yl)-1,3-benzoxazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is HMQOLXCAVXYFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O.C2HF3O2/c24-22-18(23-29-20-2-1-14(10-21(20)32-23)19-5-8-27-30-19)9-15(11-26-22)16-12-28-31(13-16)17-3-6-25-7-4-17;3-2(4,5)1(6)7/h1-2,5,8-13,17,25H,3-4,6-7H2,(H2,24,26)(H,27,30);(H,6,7).

What are the key properties of 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(1H-pyrazol-5-yl)-1,3-benzoxazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid?

5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(1H-pyrazol-5-yl)-1,3-benzoxazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 540.51 g/mol, XLogP of 4.28, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(1H-pyrazol-5-yl)-1,3-benzoxazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70688049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).