4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C25H24F6N6O6 — CID 134496039

About 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 134496039) has the molecular formula C25H24F6N6O6 and a molecular weight of 618.49 g/mol. Its IUPAC name is 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 134496039
• Molecular Formula: C25H24F6N6O6
• Molecular Weight: 618.49 g/mol
• Exact Mass: 618.17
• IUPAC Name: 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(O)COc1cc(-c2ccc(N3CC4CC(C3)N4)nc2)c2c(C#N)cnn2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H22N6O2.2C2HF3O2/c1-13(28)12-29-18-5-19(21-15(6-22)8-24-27(21)11-18)14-2-3-20(23-7-14)26-9-16-4-17(10-26)25-16;2*3-2(4,5)1(6)7/h2-3,5,7-8,11,13,16-17,25,28H,4,9-10,12H2,1H3;2*(H,6,7)
• InChIKey: VALGEXKZBYZWGD-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 173.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.49
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 134496039) is 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is CC(O)COc1cc(-c2ccc(N3CC4CC(C3)N4)nc2)c2c(C#N)cnn2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VALGEXKZBYZWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2.2C2HF3O2/c1-13(28)12-29-18-5-19(21-15(6-22)8-24-27(21)11-18)14-2-3-20(23-7-14)26-9-16-4-17(10-26)25-16;2*3-2(4,5)1(6)7/h2-3,5,7-8,11,13,16-17,25,28H,4,9-10,12H2,1H3;2*(H,6,7).

What are the key properties of 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 618.49 g/mol, XLogP of 2.84, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 134496039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).