3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxy-5-[3-methyl-5-[1-(2,2,2-trifluoroethylsulfanylamino)cyclopropyl]phenyl]pyrazin-2-amine

C25H30F3N7OS — CID 166982870

About 3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxy-5-[3-methyl-5-[1-(2,2,2-trifluoroethylsulfanylamino)cyclopropyl]phenyl]pyrazin-2-amine

3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxy-5-[3-methyl-5-[1-(2,2,2-trifluoroethylsulfanylamino)cyclopropyl]phenyl]pyrazin-2-amine (PubChem CID 166982870) has the molecular formula C25H30F3N7OS and a molecular weight of 533.62 g/mol. Its IUPAC name is 3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxy-5-[3-methyl-5-[1-(2,2,2-trifluoroethylsulfanylamino)cyclopropyl]phenyl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxy-5-[3-methyl-5-[1-(2,2,2-trifluoroethylsulfanylamino)cyclopropyl]phenyl]pyrazin-2-amine
• PubChem CID: 166982870
• Molecular Formula: C25H30F3N7OS
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.22
• IUPAC Name: 3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxy-5-[3-methyl-5-[1-(2,2,2-trifluoroethylsulfanylamino)cyclopropyl]phenyl]pyrazin-2-amine
• SMILES: Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C2(NSCC(F)(F)F)CC2)c1
• InChI: InChI=1S/C25H30F3N7OS/c1-16-9-17(11-18(10-16)24(5-6-24)33-37-15-25(26,27)28)21-13-30-22(29)23(32-21)36-20-12-31-35(14-20)19-3-7-34(2)8-4-19/h9-14,19,33H,3-8,15H2,1-2H3,(H2,29,30)
• InChIKey: VKMGCLBIIAKLJJ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 94.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxy-5-[3-methyl-5-[1-(2,2,2-trifluoroethylsulfanylamino)cyclopropyl]phenyl]pyrazin-2-amine?

The IUPAC name of 3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxy-5-[3-methyl-5-[1-(2,2,2-trifluoroethylsulfanylamino)cyclopropyl]phenyl]pyrazin-2-amine (CID 166982870) is 3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxy-5-[3-methyl-5-[1-(2,2,2-trifluoroethylsulfanylamino)cyclopropyl]phenyl]pyrazin-2-amine.

What is the SMILES notation for 3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxy-5-[3-methyl-5-[1-(2,2,2-trifluoroethylsulfanylamino)cyclopropyl]phenyl]pyrazin-2-amine?

The canonical SMILES for 3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxy-5-[3-methyl-5-[1-(2,2,2-trifluoroethylsulfanylamino)cyclopropyl]phenyl]pyrazin-2-amine is Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C2(NSCC(F)(F)F)CC2)c1.

What is the InChIKey of 3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxy-5-[3-methyl-5-[1-(2,2,2-trifluoroethylsulfanylamino)cyclopropyl]phenyl]pyrazin-2-amine?

The InChIKey is VKMGCLBIIAKLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7OS/c1-16-9-17(11-18(10-16)24(5-6-24)33-37-15-25(26,27)28)21-13-30-22(29)23(32-21)36-20-12-31-35(14-20)19-3-7-34(2)8-4-19/h9-14,19,33H,3-8,15H2,1-2H3,(H2,29,30).

What are the key properties of 3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxy-5-[3-methyl-5-[1-(2,2,2-trifluoroethylsulfanylamino)cyclopropyl]phenyl]pyrazin-2-amine?

3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxy-5-[3-methyl-5-[1-(2,2,2-trifluoroethylsulfanylamino)cyclopropyl]phenyl]pyrazin-2-amine has a molecular weight of 533.62 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxy-5-[3-methyl-5-[1-(2,2,2-trifluoroethylsulfanylamino)cyclopropyl]phenyl]pyrazin-2-amine is sourced from PubChem (CID 166982870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).