[3-hydroxy-2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate

C25H28F3N7O4 — CID 155772447

About [3-hydroxy-2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate

[3-hydroxy-2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 155772447) has the molecular formula C25H28F3N7O4 and a molecular weight of 547.54 g/mol. Its IUPAC name is [3-hydroxy-2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 155772447
• Molecular Formula: C25H28F3N7O4
• Molecular Weight: 547.54 g/mol
• Exact Mass: 547.22
• IUPAC Name: [3-hydroxy-2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate
• SMILES: CC1(NCC2CCN(c3ncc(-c4c(O)cc(-c5cn[nH]c5)cc4OC(=O)C(F)(F)F)nn3)C2)CCOCC1
• InChI: InChI=1S/C25H28F3N7O4/c1-24(3-6-38-7-4-24)30-10-15-2-5-35(14-15)23-29-13-18(33-34-23)21-19(36)8-16(17-11-31-32-12-17)9-20(21)39-22(37)25(26,27)28/h8-9,11-13,15,30,36H,2-7,10,14H2,1H3,(H,31,32)
• InChIKey: SXBOSTOFOBGSLT-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 138.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.54
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-hydroxy-2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate (CID 155772447) is [3-hydroxy-2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-hydroxy-2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-hydroxy-2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate is CC1(NCC2CCN(c3ncc(-c4c(O)cc(-c5cn[nH]c5)cc4OC(=O)C(F)(F)F)nn3)C2)CCOCC1.

What is the InChIKey of [3-hydroxy-2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate?

The InChIKey is SXBOSTOFOBGSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O4/c1-24(3-6-38-7-4-24)30-10-15-2-5-35(14-15)23-29-13-18(33-34-23)21-19(36)8-16(17-11-31-32-12-17)9-20(21)39-22(37)25(26,27)28/h8-9,11-13,15,30,36H,2-7,10,14H2,1H3,(H,31,32).

What are the key properties of [3-hydroxy-2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate?

[3-hydroxy-2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 547.54 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-[3-[3-[[(4-methyloxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155772447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).