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

C28H26F3N9O2 — CID 71222728

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

4-[4-amino-1-[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71222728) has the molecular formula C28H26F3N9O2 and a molecular weight of 577.57 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-(2-cyano-2-methylpropanoyl)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-cyano-2-methylpropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 71222728
• Molecular Formula: C28H26F3N9O2
• Molecular Weight: 577.57 g/mol
• Exact Mass: 577.22
• IUPAC Name: 4-[4-amino-1-[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CC(C)(C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C28H26F3N9O2/c1-27(2,14-32)26(42)39-11-3-4-19(13-39)40-24-21(23(33)35-15-36-24)22(38-40)16-5-7-17(8-6-16)25(41)37-20-12-18(9-10-34-20)28(29,30)31/h5-10,12,15,19H,3-4,11,13H2,1-2H3,(H2,33,35,36)(H,34,37,41)/t19-/m1/s1
• InChIKey: VCDKFLFLDPEHBL-LJQANCHMSA-N
• XLogP: 4.45
• TPSA: 155.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.57
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-1-(2-cyano-2-methylpropanoyl)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-cyano-2-methylpropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71222728) is 4-[4-amino-1-[(3R)-1-(2-cyano-2-methylpropanoyl)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-cyano-2-methylpropanoyl)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-cyano-2-methylpropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC(C)(C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1.

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

The InChIKey is VCDKFLFLDPEHBL-LJQANCHMSA-N. The full InChI is InChI=1S/C28H26F3N9O2/c1-27(2,14-32)26(42)39-11-3-4-19(13-39)40-24-21(23(33)35-15-36-24)22(38-40)16-5-7-17(8-6-16)25(41)37-20-12-18(9-10-34-20)28(29,30)31/h5-10,12,15,19H,3-4,11,13H2,1-2H3,(H2,33,35,36)(H,34,37,41)/t19-/m1/s1.

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

4-[4-amino-1-[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 577.57 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71222728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).