N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;2,2,2-trifluoroacetic acid

C24H24F3N7O4 — CID 70681654

About N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;2,2,2-trifluoroacetic acid

N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 70681654) has the molecular formula C24H24F3N7O4 and a molecular weight of 531.50 g/mol. Its IUPAC name is N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 70681654
• Molecular Formula: C24H24F3N7O4
• Molecular Weight: 531.50 g/mol
• Exact Mass: 531.18
• IUPAC Name: N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)Nc1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23N7O2.C2HF3O2/c1-13(30)27-16-2-3-20-19(9-16)28-22(31-20)18-8-14(10-25-21(18)23)15-11-26-29(12-15)17-4-6-24-7-5-17;3-2(4,5)1(6)7/h2-3,8-12,17,24H,4-7H2,1H3,(H2,23,25)(H,27,30);(H,6,7)
• InChIKey: YIPMDHPPUQJWAV-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 161.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.50
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;2,2,2-trifluoroacetic acid (CID 70681654) is N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1.O=C(O)C(F)(F)F.

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

The InChIKey is YIPMDHPPUQJWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2.C2HF3O2/c1-13(30)27-16-2-3-20-19(9-16)28-22(31-20)18-8-14(10-25-21(18)23)15-11-26-29(12-15)17-4-6-24-7-5-17;3-2(4,5)1(6)7/h2-3,8-12,17,24H,4-7H2,1H3,(H2,23,25)(H,27,30);(H,6,7).

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

N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 531.50 g/mol, XLogP of 3.85, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70681654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).