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

C27H25F3N8O2 — CID 71223038

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

4-[4-amino-1-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71223038) has the molecular formula C27H25F3N8O2 and a molecular weight of 550.55 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-(cyclopropanecarbonyl)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-(cyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 71223038
• Molecular Formula: C27H25F3N8O2
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.21
• IUPAC Name: 4-[4-amino-1-[(3R)-1-(cyclopropanecarbonyl)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)C2CC2)C1
• InChI: InChI=1S/C27H25F3N8O2/c28-27(29,30)18-9-10-32-20(12-18)35-25(39)16-5-3-15(4-6-16)22-21-23(31)33-14-34-24(21)38(36-22)19-2-1-11-37(13-19)26(40)17-7-8-17/h3-6,9-10,12,14,17,19H,1-2,7-8,11,13H2,(H2,31,33,34)(H,32,35,39)/t19-/m1/s1
• InChIKey: OYHDQLCYUPNNEU-LJQANCHMSA-N
• XLogP: 4.32
• TPSA: 131.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	4.32
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-(cyclopropanecarbonyl)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-(cyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71223038) is 4-[4-amino-1-[(3R)-1-(cyclopropanecarbonyl)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-(cyclopropanecarbonyl)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-(cyclopropanecarbonyl)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)C2CC2)C1.

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

The InChIKey is OYHDQLCYUPNNEU-LJQANCHMSA-N. The full InChI is InChI=1S/C27H25F3N8O2/c28-27(29,30)18-9-10-32-20(12-18)35-25(39)16-5-3-15(4-6-16)22-21-23(31)33-14-34-24(21)38(36-22)19-2-1-11-37(13-19)26(40)17-7-8-17/h3-6,9-10,12,14,17,19H,1-2,7-8,11,13H2,(H2,31,33,34)(H,32,35,39)/t19-/m1/s1.

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

4-[4-amino-1-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 550.55 g/mol, XLogP of 4.32, 5 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-(cyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71223038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).