4-(2-bromo-3-cyanophenyl)-6-piperidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid

C21H18BrF3N6O2 — CID 135583818

About 4-(2-bromo-3-cyanophenyl)-6-piperidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid

4-(2-bromo-3-cyanophenyl)-6-piperidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 135583818) has the molecular formula C21H18BrF3N6O2 and a molecular weight of 523.31 g/mol. Its IUPAC name is 4-(2-bromo-3-cyanophenyl)-6-piperidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(2-bromo-3-cyanophenyl)-6-piperidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 135583818
• Molecular Formula: C21H18BrF3N6O2
• Molecular Weight: 523.31 g/mol
• Exact Mass: 522.06
• IUPAC Name: 4-(2-bromo-3-cyanophenyl)-6-piperidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: N#CC1=C(C2CCCCN2)Nc2[nH]ncc2C1c1cccc(C#N)c1Br.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H17BrN6.C2HF3O2/c20-17-11(8-21)4-3-5-12(17)16-13(9-22)18(15-6-1-2-7-23-15)25-19-14(16)10-24-26-19;3-2(4,5)1(6)7/h3-5,10,15-16,23H,1-2,6-7H2,(H2,24,25,26);(H,6,7)
• InChIKey: BUELRDZRZVQVGK-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 137.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.31
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3-cyanophenyl)-6-piperidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(2-bromo-3-cyanophenyl)-6-piperidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid (CID 135583818) is 4-(2-bromo-3-cyanophenyl)-6-piperidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-(2-bromo-3-cyanophenyl)-6-piperidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(2-bromo-3-cyanophenyl)-6-piperidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid is N#CC1=C(C2CCCCN2)Nc2[nH]ncc2C1c1cccc(C#N)c1Br.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(2-bromo-3-cyanophenyl)-6-piperidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is BUELRDZRZVQVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN6.C2HF3O2/c20-17-11(8-21)4-3-5-12(17)16-13(9-22)18(15-6-1-2-7-23-15)25-19-14(16)10-24-26-19;3-2(4,5)1(6)7/h3-5,10,15-16,23H,1-2,6-7H2,(H2,24,25,26);(H,6,7).

What are the key properties of 4-(2-bromo-3-cyanophenyl)-6-piperidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid?

4-(2-bromo-3-cyanophenyl)-6-piperidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 523.31 g/mol, XLogP of 4.15, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bromo-3-cyanophenyl)-6-piperidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135583818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).