3-(5-anilinopyrazolo[3,4-b]pyridin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;2,2,2-trifluoroacetic acid

C27H27F3N6O4 — CID 117076338

About 3-(5-anilinopyrazolo[3,4-b]pyridin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;2,2,2-trifluoroacetic acid

3-(5-anilinopyrazolo[3,4-b]pyridin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 117076338) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is 3-(5-anilinopyrazolo[3,4-b]pyridin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(5-anilinopyrazolo[3,4-b]pyridin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117076338
• Molecular Formula: C27H27F3N6O4
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.20
• IUPAC Name: 3-(5-anilinopyrazolo[3,4-b]pyridin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4)cnc32)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26N6O2.C2HF3O2/c32-25(26-9-10-30-11-13-33-14-12-30)19-5-4-8-23(16-19)31-24-20(17-28-31)15-22(18-27-24)29-21-6-2-1-3-7-21;3-2(4,5)1(6)7/h1-8,15-18,29H,9-14H2,(H,26,32);(H,6,7)
• InChIKey: KENKSOLWZRUJGV-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(5-anilinopyrazolo[3,4-b]pyridin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(5-anilinopyrazolo[3,4-b]pyridin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;2,2,2-trifluoroacetic acid (CID 117076338) is 3-(5-anilinopyrazolo[3,4-b]pyridin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(5-anilinopyrazolo[3,4-b]pyridin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(5-anilinopyrazolo[3,4-b]pyridin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;2,2,2-trifluoroacetic acid is O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4)cnc32)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(5-anilinopyrazolo[3,4-b]pyridin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is KENKSOLWZRUJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2.C2HF3O2/c32-25(26-9-10-30-11-13-33-14-12-30)19-5-4-8-23(16-19)31-24-20(17-28-31)15-22(18-27-24)29-21-6-2-1-3-7-21;3-2(4,5)1(6)7/h1-8,15-18,29H,9-14H2,(H,26,32);(H,6,7).

What are the key properties of 3-(5-anilinopyrazolo[3,4-b]pyridin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;2,2,2-trifluoroacetic acid?

3-(5-anilinopyrazolo[3,4-b]pyridin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 556.55 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-anilinopyrazolo[3,4-b]pyridin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).