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

C24H18Cl2F3N7 — CID 156805671

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

6-[4-amino-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 156805671) has the molecular formula C24H18Cl2F3N7 and a molecular weight of 532.36 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-carbonitrile.

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-carbonitrile
• PubChem CID: 156805671
• Molecular Formula: C24H18Cl2F3N7
• Molecular Weight: 532.36 g/mol
• Exact Mass: 531.10
• IUPAC Name: 6-[4-amino-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
• SMILES: N#Cc1nc(N2CCC(N)(c3ccccc3C(F)(F)F)CC2)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12
• InChI: InChI=1S/C24H18Cl2F3N7/c25-16-7-3-4-13(19(16)26)20-18-17(12-30)32-22(33-21(18)35-34-20)36-10-8-23(31,9-11-36)14-5-1-2-6-15(14)24(27,28)29/h1-7H,8-11,31H2,(H,32,33,34,35)
• InChIKey: QLHDLVLEHRDCQR-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 107.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.36
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
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-carbonitrile?

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-carbonitrile (CID 156805671) is 6-[4-amino-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

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-carbonitrile?

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-carbonitrile is N#Cc1nc(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-carbonitrile?

The InChIKey is QLHDLVLEHRDCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F3N7/c25-16-7-3-4-13(19(16)26)20-18-17(12-30)32-22(33-21(18)35-34-20)36-10-8-23(31,9-11-36)14-5-1-2-6-15(14)24(27,28)29/h1-7H,8-11,31H2,(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-carbonitrile?

6-[4-amino-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 532.36 g/mol, XLogP of 5.67, 3 rotatable bonds, 2 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-carbonitrile is sourced from PubChem (CID 156805671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).