[3-hydroxy-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-pyrazolo[1,5-a]pyrimidin-3-ylphenyl] 2,2,2-trifluoroacetate

C24H23F3N8O3 — CID 156887488

About [3-hydroxy-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-pyrazolo[1,5-a]pyrimidin-3-ylphenyl] 2,2,2-trifluoroacetate

[3-hydroxy-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-pyrazolo[1,5-a]pyrimidin-3-ylphenyl] 2,2,2-trifluoroacetate (PubChem CID 156887488) has the molecular formula C24H23F3N8O3 and a molecular weight of 528.50 g/mol. Its IUPAC name is [3-hydroxy-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-pyrazolo[1,5-a]pyrimidin-3-ylphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-pyrazolo[1,5-a]pyrimidin-3-ylphenyl] 2,2,2-trifluoroacetate
• PubChem CID: 156887488
• Molecular Formula: C24H23F3N8O3
• Molecular Weight: 528.50 g/mol
• Exact Mass: 528.18
• IUPAC Name: [3-hydroxy-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-pyrazolo[1,5-a]pyrimidin-3-ylphenyl] 2,2,2-trifluoroacetate
• SMILES: CC(C)[C@H]1CN(c2ncc(-c3c(O)cc(-c4cnn5cccnc45)cc3OC(=O)C(F)(F)F)nn2)CCN1
• InChI: InChI=1S/C24H23F3N8O3/c1-13(2)17-12-34(7-5-28-17)23-30-11-16(32-33-23)20-18(36)8-14(9-19(20)38-22(37)24(25,26)27)15-10-31-35-6-3-4-29-21(15)35/h3-4,6,8-11,13,17,28,36H,5,7,12H2,1-2H3/t17-/m1/s1
• InChIKey: QYCFCOZSGPRXKR-QGZVFWFLSA-N
• XLogP: 2.86
• TPSA: 130.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-pyrazolo[1,5-a]pyrimidin-3-ylphenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-hydroxy-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-pyrazolo[1,5-a]pyrimidin-3-ylphenyl] 2,2,2-trifluoroacetate (CID 156887488) is [3-hydroxy-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-pyrazolo[1,5-a]pyrimidin-3-ylphenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-hydroxy-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-pyrazolo[1,5-a]pyrimidin-3-ylphenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-hydroxy-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-pyrazolo[1,5-a]pyrimidin-3-ylphenyl] 2,2,2-trifluoroacetate is CC(C)[C@H]1CN(c2ncc(-c3c(O)cc(-c4cnn5cccnc45)cc3OC(=O)C(F)(F)F)nn2)CCN1.

What is the InChIKey of [3-hydroxy-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-pyrazolo[1,5-a]pyrimidin-3-ylphenyl] 2,2,2-trifluoroacetate?

The InChIKey is QYCFCOZSGPRXKR-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H23F3N8O3/c1-13(2)17-12-34(7-5-28-17)23-30-11-16(32-33-23)20-18(36)8-14(9-19(20)38-22(37)24(25,26)27)15-10-31-35-6-3-4-29-21(15)35/h3-4,6,8-11,13,17,28,36H,5,7,12H2,1-2H3/t17-/m1/s1.

What are the key properties of [3-hydroxy-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-pyrazolo[1,5-a]pyrimidin-3-ylphenyl] 2,2,2-trifluoroacetate?

[3-hydroxy-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-pyrazolo[1,5-a]pyrimidin-3-ylphenyl] 2,2,2-trifluoroacetate has a molecular weight of 528.50 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-pyrazolo[1,5-a]pyrimidin-3-ylphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 156887488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).