4-[4-amino-1-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C25H20F6N8O2 — CID 89387286

About 4-[4-amino-1-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-amino-1-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 89387286) has the molecular formula C25H20F6N8O2 and a molecular weight of 578.48 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 89387286
• Molecular Formula: C25H20F6N8O2
• Molecular Weight: 578.48 g/mol
• Exact Mass: 578.16
• IUPAC Name: 4-[4-amino-1-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: Nc1ncnc2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)nn2[C@@H]1CCCN(C(=O)C(F)(F)F)C1
• InChI: InChI=1S/C25H20F6N8O2/c26-24(27,28)15-7-8-33-17(10-15)36-22(40)14-5-3-13(4-6-14)19-18-20(32)34-12-35-21(18)39(37-19)16-2-1-9-38(11-16)23(41)25(29,30)31/h3-8,10,12,16H,1-2,9,11H2,(H2,32,34,35)(H,33,36,40)/t16-/m1/s1
• InChIKey: HHNBCOHCBOQXDD-MRXNPFEDSA-N
• XLogP: 4.47
• TPSA: 131.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.48
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[4-amino-1-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 89387286) is 4-[4-amino-1-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[4-amino-1-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[4-amino-1-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1ncnc2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)nn2[C@@H]1CCCN(C(=O)C(F)(F)F)C1.

What is the InChIKey of 4-[4-amino-1-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is HHNBCOHCBOQXDD-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H20F6N8O2/c26-24(27,28)15-7-8-33-17(10-15)36-22(40)14-5-3-13(4-6-14)19-18-20(32)34-12-35-21(18)39(37-19)16-2-1-9-38(11-16)23(41)25(29,30)31/h3-8,10,12,16H,1-2,9,11H2,(H2,32,34,35)(H,33,36,40)/t16-/m1/s1.

What are the key properties of 4-[4-amino-1-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[4-amino-1-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 578.48 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 89387286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).