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

C18H14BrF3N6O2 — CID 135584159

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

4-(2-bromo-3-cyanophenyl)-6-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 135584159) has the molecular formula C18H14BrF3N6O2 and a molecular weight of 483.25 g/mol. Its IUPAC name is 4-(2-bromo-3-cyanophenyl)-6-(methylaminomethyl)-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-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 135584159
• Molecular Formula: C18H14BrF3N6O2
• Molecular Weight: 483.25 g/mol
• Exact Mass: 482.03
• IUPAC Name: 4-(2-bromo-3-cyanophenyl)-6-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: CNCC1=C(C#N)C(c2cccc(C#N)c2Br)c2cn[nH]c2N1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H13BrN6.C2HF3O2/c1-20-8-13-11(6-19)14(12-7-21-23-16(12)22-13)10-4-2-3-9(5-18)15(10)17;3-2(4,5)1(6)7/h2-4,7,14,20H,8H2,1H3,(H2,21,22,23);(H,6,7)
• InChIKey: UAONPWCPYGKFNC-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 137.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.25
LogP ≤ 5	3.23
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-(methylaminomethyl)-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-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid (CID 135584159) is 4-(2-bromo-3-cyanophenyl)-6-(methylaminomethyl)-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-(methylaminomethyl)-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-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid is CNCC1=C(C#N)C(c2cccc(C#N)c2Br)c2cn[nH]c2N1.O=C(O)C(F)(F)F.

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

The InChIKey is UAONPWCPYGKFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN6.C2HF3O2/c1-20-8-13-11(6-19)14(12-7-21-23-16(12)22-13)10-4-2-3-9(5-18)15(10)17;3-2(4,5)1(6)7/h2-4,7,14,20H,8H2,1H3,(H2,21,22,23);(H,6,7).

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

4-(2-bromo-3-cyanophenyl)-6-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 483.25 g/mol, XLogP of 3.23, 3 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-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135584159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).