2-[6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]acetonitrile

C22H20F3N9O2S — CID 176590231

About 2-[6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]acetonitrile

2-[6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]acetonitrile (PubChem CID 176590231) has the molecular formula C22H20F3N9O2S and a molecular weight of 531.52 g/mol. Its IUPAC name is 2-[6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]acetonitrile
• PubChem CID: 176590231
• Molecular Formula: C22H20F3N9O2S
• Molecular Weight: 531.52 g/mol
• Exact Mass: 531.14
• IUPAC Name: 2-[6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]acetonitrile
• SMILES: Cn1ccc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC5(CN(S(=O)(=O)C(F)(F)F)C5)C4)c3)n2)n1
• InChI: InChI=1S/C22H20F3N9O2S/c1-31-7-3-16(30-31)17-10-33-18(2-6-27-33)19(29-17)15-8-28-34(9-15)21(4-5-26)11-20(12-21)13-32(14-20)37(35,36)22(23,24)25/h2-3,6-10H,4,11-14H2,1H3
• InChIKey: XGXGVNMLQUJHCQ-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 127.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.52
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]acetonitrile?

The IUPAC name of 2-[6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]acetonitrile (CID 176590231) is 2-[6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]acetonitrile.

What is the SMILES notation for 2-[6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]acetonitrile?

The canonical SMILES for 2-[6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]acetonitrile is Cn1ccc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC5(CN(S(=O)(=O)C(F)(F)F)C5)C4)c3)n2)n1.

What is the InChIKey of 2-[6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]acetonitrile?

The InChIKey is XGXGVNMLQUJHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N9O2S/c1-31-7-3-16(30-31)17-10-33-18(2-6-27-33)19(29-17)15-8-28-34(9-15)21(4-5-26)11-20(12-21)13-32(14-20)37(35,36)22(23,24)25/h2-3,6-10H,4,11-14H2,1H3.

What are the key properties of 2-[6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]acetonitrile?

2-[6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]acetonitrile has a molecular weight of 531.52 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]acetonitrile is sourced from PubChem (CID 176590231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).