6-[4-amino-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

C24H20Cl2F3N7O — CID 156805736

About 6-[4-amino-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

6-[4-amino-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (PubChem CID 156805736) has the molecular formula C24H20Cl2F3N7O and a molecular weight of 550.37 g/mol. Its IUPAC name is 6-[4-amino-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[4-amino-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
• PubChem CID: 156805736
• Molecular Formula: C24H20Cl2F3N7O
• Molecular Weight: 550.37 g/mol
• Exact Mass: 549.11
• IUPAC Name: 6-[4-amino-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
• SMILES: NC(=O)c1nc(N2CCC(N)(c3ccccc3C(F)(F)F)CC2)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12
• InChI: InChI=1S/C24H20Cl2F3N7O/c25-15-7-3-4-12(17(15)26)18-16-19(20(30)37)32-22(33-21(16)35-34-18)36-10-8-23(31,9-11-36)13-5-1-2-6-14(13)24(27,28)29/h1-7H,8-11,31H2,(H2,30,37)(H,32,33,34,35)
• InChIKey: ASSHLSFASDHGNP-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 126.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.37
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?

The IUPAC name of 6-[4-amino-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (CID 156805736) is 6-[4-amino-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[4-amino-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[4-amino-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is NC(=O)c1nc(N2CCC(N)(c3ccccc3C(F)(F)F)CC2)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12.

What is the InChIKey of 6-[4-amino-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?

The InChIKey is ASSHLSFASDHGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2F3N7O/c25-15-7-3-4-12(17(15)26)18-16-19(20(30)37)32-22(33-21(16)35-34-18)36-10-8-23(31,9-11-36)13-5-1-2-6-14(13)24(27,28)29/h1-7H,8-11,31H2,(H2,30,37)(H,32,33,34,35).

What are the key properties of 6-[4-amino-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?

6-[4-amino-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide has a molecular weight of 550.37 g/mol, XLogP of 4.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-amino-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 156805736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).