6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)-4-(2-methylpropyl)pyridazin-3-one;2,2,2-trifluoroacetic acid

C26H28F3N7O5 — CID 130404714

About 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)-4-(2-methylpropyl)pyridazin-3-one;2,2,2-trifluoroacetic acid

6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)-4-(2-methylpropyl)pyridazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 130404714) has the molecular formula C26H28F3N7O5 and a molecular weight of 575.55 g/mol. Its IUPAC name is 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)-4-(2-methylpropyl)pyridazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)-4-(2-methylpropyl)pyridazin-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 130404714
• Molecular Formula: C26H28F3N7O5
• Molecular Weight: 575.55 g/mol
• Exact Mass: 575.21
• IUPAC Name: 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)-4-(2-methylpropyl)pyridazin-3-one;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(OC)cc(-n2nc(-c3nc(-c4cnn(C)c4)cnc3N)cc(CC(C)C)c2=O)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27N7O3.C2HF3O2/c1-14(2)6-15-7-20(22-23(25)26-12-21(28-22)16-11-27-30(3)13-16)29-31(24(15)32)17-8-18(33-4)10-19(9-17)34-5;3-2(4,5)1(6)7/h7-14H,6H2,1-5H3,(H2,25,26);(H,6,7)
• InChIKey: ACUIAKKUEREJTF-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 160.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.55
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)-4-(2-methylpropyl)pyridazin-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)-4-(2-methylpropyl)pyridazin-3-one;2,2,2-trifluoroacetic acid (CID 130404714) is 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)-4-(2-methylpropyl)pyridazin-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)-4-(2-methylpropyl)pyridazin-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)-4-(2-methylpropyl)pyridazin-3-one;2,2,2-trifluoroacetic acid is COc1cc(OC)cc(-n2nc(-c3nc(-c4cnn(C)c4)cnc3N)cc(CC(C)C)c2=O)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)-4-(2-methylpropyl)pyridazin-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is ACUIAKKUEREJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3.C2HF3O2/c1-14(2)6-15-7-20(22-23(25)26-12-21(28-22)16-11-27-30(3)13-16)29-31(24(15)32)17-8-18(33-4)10-19(9-17)34-5;3-2(4,5)1(6)7/h7-14H,6H2,1-5H3,(H2,25,26);(H,6,7).

What are the key properties of 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)-4-(2-methylpropyl)pyridazin-3-one;2,2,2-trifluoroacetic acid?

6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)-4-(2-methylpropyl)pyridazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 575.55 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)-4-(2-methylpropyl)pyridazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 130404714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).