8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane

C21H22ClF2N5 — CID 163448968

About 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane

8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane (PubChem CID 163448968) has the molecular formula C21H22ClF2N5 and a molecular weight of 417.89 g/mol. Its IUPAC name is 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane.

Molecular Properties

• Compound Name: 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane
• PubChem CID: 163448968
• Molecular Formula: C21H22ClF2N5
• Molecular Weight: 417.89 g/mol
• Exact Mass: 417.15
• IUPAC Name: 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane
• SMILES: Cc1cccc(-c2[nH]nc3nc(N4CCC5(CC4)CCC(F)(F)C5)cnc23)c1Cl
• InChI: InChI=1S/C21H22ClF2N5/c1-13-3-2-4-14(16(13)22)17-18-19(28-27-17)26-15(11-25-18)29-9-7-20(8-10-29)5-6-21(23,24)12-20/h2-4,11H,5-10,12H2,1H3,(H,26,27,28)
• InChIKey: BEYUKCWEKWBKTQ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.89
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane?

The IUPAC name of 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane (CID 163448968) is 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane.

What is the SMILES notation for 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane?

The canonical SMILES for 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane is Cc1cccc(-c2[nH]nc3nc(N4CCC5(CC4)CCC(F)(F)C5)cnc23)c1Cl.

What is the InChIKey of 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane?

The InChIKey is BEYUKCWEKWBKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N5/c1-13-3-2-4-14(16(13)22)17-18-19(28-27-17)26-15(11-25-18)29-9-7-20(8-10-29)5-6-21(23,24)12-20/h2-4,11H,5-10,12H2,1H3,(H,26,27,28).

What are the key properties of 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane?

8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane has a molecular weight of 417.89 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane is sourced from PubChem (CID 163448968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).