5-[3-amino-6-[3-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one

C25H26F3N7O4 — CID 155394854

About 5-[3-amino-6-[3-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one

5-[3-amino-6-[3-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one (PubChem CID 155394854) has the molecular formula C25H26F3N7O4 and a molecular weight of 545.52 g/mol. Its IUPAC name is 5-[3-amino-6-[3-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one.

Molecular Properties

• Compound Name: 5-[3-amino-6-[3-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one
• PubChem CID: 155394854
• Molecular Formula: C25H26F3N7O4
• Molecular Weight: 545.52 g/mol
• Exact Mass: 545.20
• IUPAC Name: 5-[3-amino-6-[3-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one
• SMILES: COc1cc(OC)cc(-c2nc(-c3nc(-c4cn(CC(O)CC(F)(F)F)nc4C)cnc3N)cn(C)c2=O)c1
• InChI: InChI=1S/C25H26F3N7O4/c1-13-18(11-35(33-13)10-15(36)8-25(26,27)28)19-9-30-23(29)22(31-19)20-12-34(2)24(37)21(32-20)14-5-16(38-3)7-17(6-14)39-4/h5-7,9,11-12,15,36H,8,10H2,1-4H3,(H2,29,30)
• InChIKey: IZYDWJGLIDUTPR-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 143.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.52
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-6-[3-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?

The IUPAC name of 5-[3-amino-6-[3-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one (CID 155394854) is 5-[3-amino-6-[3-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one.

What is the SMILES notation for 5-[3-amino-6-[3-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?

The canonical SMILES for 5-[3-amino-6-[3-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one is COc1cc(OC)cc(-c2nc(-c3nc(-c4cn(CC(O)CC(F)(F)F)nc4C)cnc3N)cn(C)c2=O)c1.

What is the InChIKey of 5-[3-amino-6-[3-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?

The InChIKey is IZYDWJGLIDUTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O4/c1-13-18(11-35(33-13)10-15(36)8-25(26,27)28)19-9-30-23(29)22(31-19)20-12-34(2)24(37)21(32-20)14-5-16(38-3)7-17(6-14)39-4/h5-7,9,11-12,15,36H,8,10H2,1-4H3,(H2,29,30).

What are the key properties of 5-[3-amino-6-[3-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?

5-[3-amino-6-[3-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one has a molecular weight of 545.52 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-amino-6-[3-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one is sourced from PubChem (CID 155394854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).