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

C29H27F3N6O4 — CID 72725555

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

3-[6-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 72725555) has the molecular formula C29H27F3N6O4 and a molecular weight of 580.57 g/mol. Its IUPAC name is 3-[6-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[6-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 72725555
• Molecular Formula: C29H27F3N6O4
• Molecular Weight: 580.57 g/mol
• Exact Mass: 580.20
• IUPAC Name: 3-[6-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(-c2ccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc3c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H26N6O2.C2HF3O2/c1-34-22-5-2-17(3-6-22)18-4-7-24-25(13-18)35-27(32-24)23-12-19(14-30-26(23)28)20-15-31-33(16-20)21-8-10-29-11-9-21;3-2(4,5)1(6)7/h2-7,12-16,21,29H,8-11H2,1H3,(H2,28,30);(H,6,7)
• InChIKey: VQROOZSMJSYVSD-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 141.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.57
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[6-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 72725555) is 3-[6-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[6-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc3c2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is VQROOZSMJSYVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2.C2HF3O2/c1-34-22-5-2-17(3-6-22)18-4-7-24-25(13-18)35-27(32-24)23-12-19(14-30-26(23)28)20-15-31-33(16-20)21-8-10-29-11-9-21;3-2(4,5)1(6)7/h2-7,12-16,21,29H,8-11H2,1H3,(H2,28,30);(H,6,7).

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

3-[6-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 580.57 g/mol, XLogP of 5.57, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 72725555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).