5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[2-(2,2,2-trifluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxypyrazin-2-amine

C26H30F3N7O — CID 176891374

About 5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[2-(2,2,2-trifluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxypyrazin-2-amine

5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[2-(2,2,2-trifluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxypyrazin-2-amine (PubChem CID 176891374) has the molecular formula C26H30F3N7O and a molecular weight of 513.57 g/mol. Its IUPAC name is 5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[2-(2,2,2-trifluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxypyrazin-2-amine.

Molecular Properties

• Compound Name: 5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[2-(2,2,2-trifluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxypyrazin-2-amine
• PubChem CID: 176891374
• Molecular Formula: C26H30F3N7O
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.25
• IUPAC Name: 5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[2-(2,2,2-trifluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxypyrazin-2-amine
• SMILES: CC1CN(C)Cc2cc(-c3cnc(N)c(Oc4cnn(C5CC6(C5)CN(CC(F)(F)F)C6)c4)n3)ccc21
• InChI: InChI=1S/C26H30F3N7O/c1-16-10-34(2)11-18-5-17(3-4-21(16)18)22-9-31-23(30)24(33-22)37-20-8-32-36(12-20)19-6-25(7-19)13-35(14-25)15-26(27,28)29/h3-5,8-9,12,16,19H,6-7,10-11,13-15H2,1-2H3,(H2,30,31)
• InChIKey: UPQFXXIEFDKGHX-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 85.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[2-(2,2,2-trifluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxypyrazin-2-amine?

The IUPAC name of 5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[2-(2,2,2-trifluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxypyrazin-2-amine (CID 176891374) is 5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[2-(2,2,2-trifluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxypyrazin-2-amine.

What is the SMILES notation for 5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[2-(2,2,2-trifluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxypyrazin-2-amine?

The canonical SMILES for 5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[2-(2,2,2-trifluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxypyrazin-2-amine is CC1CN(C)Cc2cc(-c3cnc(N)c(Oc4cnn(C5CC6(C5)CN(CC(F)(F)F)C6)c4)n3)ccc21.

What is the InChIKey of 5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[2-(2,2,2-trifluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxypyrazin-2-amine?

The InChIKey is UPQFXXIEFDKGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O/c1-16-10-34(2)11-18-5-17(3-4-21(16)18)22-9-31-23(30)24(33-22)37-20-8-32-36(12-20)19-6-25(7-19)13-35(14-25)15-26(27,28)29/h3-5,8-9,12,16,19H,6-7,10-11,13-15H2,1-2H3,(H2,30,31).

What are the key properties of 5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[2-(2,2,2-trifluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxypyrazin-2-amine?

5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[2-(2,2,2-trifluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxypyrazin-2-amine has a molecular weight of 513.57 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[2-(2,2,2-trifluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxypyrazin-2-amine is sourced from PubChem (CID 176891374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).