[1-[3-cyano-4-[6-[6-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate

C26H22F6N6O4 — CID 134436552

About [1-[3-cyano-4-[6-[6-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate

[1-[3-cyano-4-[6-[6-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 134436552) has the molecular formula C26H22F6N6O4 and a molecular weight of 596.49 g/mol. Its IUPAC name is [1-[3-cyano-4-[6-[6-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[3-cyano-4-[6-[6-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 134436552
• Molecular Formula: C26H22F6N6O4
• Molecular Weight: 596.49 g/mol
• Exact Mass: 596.16
• IUPAC Name: [1-[3-cyano-4-[6-[6-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate
• SMILES: CC(C)(COc1cc(-c2ccc(N3CC4CC(C3)N4C(=O)C(F)(F)F)nc2)c2c(C#N)cnn2c1)OC(=O)C(F)(F)F
• InChI: InChI=1S/C26H22F6N6O4/c1-24(2,42-23(40)26(30,31)32)13-41-18-6-19(21-15(7-33)9-35-37(21)12-18)14-3-4-20(34-8-14)36-10-16-5-17(11-36)38(16)22(39)25(27,28)29/h3-4,6,8-9,12,16-17H,5,10-11,13H2,1-2H3
• InChIKey: NUWAIBOSTDBFLB-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 113.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.49
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[3-cyano-4-[6-[6-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[3-cyano-4-[6-[6-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate (CID 134436552) is [1-[3-cyano-4-[6-[6-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[3-cyano-4-[6-[6-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[3-cyano-4-[6-[6-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate is CC(C)(COc1cc(-c2ccc(N3CC4CC(C3)N4C(=O)C(F)(F)F)nc2)c2c(C#N)cnn2c1)OC(=O)C(F)(F)F.

What is the InChIKey of [1-[3-cyano-4-[6-[6-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is NUWAIBOSTDBFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N6O4/c1-24(2,42-23(40)26(30,31)32)13-41-18-6-19(21-15(7-33)9-35-37(21)12-18)14-3-4-20(34-8-14)36-10-16-5-17(11-36)38(16)22(39)25(27,28)29/h3-4,6,8-9,12,16-17H,5,10-11,13H2,1-2H3.

What are the key properties of [1-[3-cyano-4-[6-[6-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate?

[1-[3-cyano-4-[6-[6-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 596.49 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-cyano-4-[6-[6-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134436552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).