3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]triazol-1-yl]-5-(trifluoromethyl)pyridine-2-carbonitrile

C22H18F3N11O — CID 155546884

About 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]triazol-1-yl]-5-(trifluoromethyl)pyridine-2-carbonitrile

3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]triazol-1-yl]-5-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 155546884) has the molecular formula C22H18F3N11O and a molecular weight of 509.46 g/mol. Its IUPAC name is 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]triazol-1-yl]-5-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]triazol-1-yl]-5-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 155546884
• Molecular Formula: C22H18F3N11O
• Molecular Weight: 509.46 g/mol
• Exact Mass: 509.16
• IUPAC Name: 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]triazol-1-yl]-5-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(-c4cc(C(F)(F)F)cnc4C#N)nn3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C22H18F3N11O/c1-2-17(37)34-5-3-4-13(9-34)36-21-18(20(27)29-11-30-21)19(32-36)15-10-35(33-31-15)16-6-12(22(23,24)25)8-28-14(16)7-26/h2,6,8,10-11,13H,1,3-5,9H2,(H2,27,29,30)/t13-/m1/s1
• InChIKey: IKIRQYBVBUJRIC-CYBMUJFWSA-N
• XLogP: 2.29
• TPSA: 157.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.46
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]triazol-1-yl]-5-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]triazol-1-yl]-5-(trifluoromethyl)pyridine-2-carbonitrile (CID 155546884) is 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]triazol-1-yl]-5-(trifluoromethyl)pyridine-2-carbonitrile.

What is the SMILES notation for 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]triazol-1-yl]-5-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]triazol-1-yl]-5-(trifluoromethyl)pyridine-2-carbonitrile is C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(-c4cc(C(F)(F)F)cnc4C#N)nn3)c3c(N)ncnc32)C1.

What is the InChIKey of 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]triazol-1-yl]-5-(trifluoromethyl)pyridine-2-carbonitrile?

The InChIKey is IKIRQYBVBUJRIC-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H18F3N11O/c1-2-17(37)34-5-3-4-13(9-34)36-21-18(20(27)29-11-30-21)19(32-36)15-10-35(33-31-15)16-6-12(22(23,24)25)8-28-14(16)7-26/h2,6,8,10-11,13H,1,3-5,9H2,(H2,27,29,30)/t13-/m1/s1.

What are the key properties of 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]triazol-1-yl]-5-(trifluoromethyl)pyridine-2-carbonitrile?

3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]triazol-1-yl]-5-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 509.46 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]triazol-1-yl]-5-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 155546884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).