[[2-[3-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]amino] 2,2,2-trifluoroacetate

C20H16F6N6O4 — CID 153305429

About [[2-[3-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]amino] 2,2,2-trifluoroacetate

[[2-[3-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 153305429) has the molecular formula C20H16F6N6O4 and a molecular weight of 518.37 g/mol. Its IUPAC name is [[2-[3-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[2-[3-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 153305429
• Molecular Formula: C20H16F6N6O4
• Molecular Weight: 518.37 g/mol
• Exact Mass: 518.11
• IUPAC Name: [[2-[3-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]amino] 2,2,2-trifluoroacetate
• SMILES: Cc1ccc(C(O)(C(=O)NOC(=O)C(F)(F)F)C(F)(F)F)cc1-c1cnc(N)c(-c2ccnn2C)n1
• InChI: InChI=1S/C20H16F6N6O4/c1-9-3-4-10(18(35,20(24,25)26)16(33)31-36-17(34)19(21,22)23)7-11(9)12-8-28-15(27)14(30-12)13-5-6-29-32(13)2/h3-8,35H,1-2H3,(H2,27,28)(H,31,33)
• InChIKey: HVDIAVAOWDBFNN-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 145.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.37
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[3-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[2-[3-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]amino] 2,2,2-trifluoroacetate (CID 153305429) is [[2-[3-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[2-[3-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[2-[3-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]amino] 2,2,2-trifluoroacetate is Cc1ccc(C(O)(C(=O)NOC(=O)C(F)(F)F)C(F)(F)F)cc1-c1cnc(N)c(-c2ccnn2C)n1.

What is the InChIKey of [[2-[3-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]amino] 2,2,2-trifluoroacetate?

The InChIKey is HVDIAVAOWDBFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N6O4/c1-9-3-4-10(18(35,20(24,25)26)16(33)31-36-17(34)19(21,22)23)7-11(9)12-8-28-15(27)14(30-12)13-5-6-29-32(13)2/h3-8,35H,1-2H3,(H2,27,28)(H,31,33).

What are the key properties of [[2-[3-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]amino] 2,2,2-trifluoroacetate?

[[2-[3-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 518.37 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[3-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 153305429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).