N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine

C33H38F3N7O2S — CID 153497683

About N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine

N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 153497683) has the molecular formula C33H38F3N7O2S and a molecular weight of 653.78 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 153497683
• Molecular Formula: C33H38F3N7O2S
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.28
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine
• SMILES: COc1ccc(CNC2CCCC23CCN(c2cnc4c(Sc5cccnc5C(F)(F)F)nn(C5CCCCO5)c4n2)CC3)cc1
• InChI: InChI=1S/C33H38F3N7O2S/c1-44-23-11-9-22(10-12-23)20-38-25-7-4-13-32(25)14-17-42(18-15-32)26-21-39-28-30(40-26)43(27-8-2-3-19-45-27)41-31(28)46-24-6-5-16-37-29(24)33(34,35)36/h5-6,9-12,16,21,25,27,38H,2-4,7-8,13-15,17-20H2,1H3
• InChIKey: SICBZDJAEDRVAN-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 90.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine?

The IUPAC name of N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine (CID 153497683) is N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine.

What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine?

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine is COc1ccc(CNC2CCCC23CCN(c2cnc4c(Sc5cccnc5C(F)(F)F)nn(C5CCCCO5)c4n2)CC3)cc1.

What is the InChIKey of N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine?

The InChIKey is SICBZDJAEDRVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N7O2S/c1-44-23-11-9-22(10-12-23)20-38-25-7-4-13-32(25)14-17-42(18-15-32)26-21-39-28-30(40-26)43(27-8-2-3-19-45-27)41-31(28)46-24-6-5-16-37-29(24)33(34,35)36/h5-6,9-12,16,21,25,27,38H,2-4,7-8,13-15,17-20H2,1H3.

What are the key properties of N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine?

N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 653.78 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 153497683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).