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

C24H28F3N7O2 — CID 139536397

IUPAC[2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCN(c1ncc(-c2ccc(-c3ccn[nH]3)cc2OC(=O)C(F)(F)F)nn1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C24H28F3N7O2/c1-22(2)11-15(12-23(3,4)33-22)34(5)21-28-13-18(31-32-21)16-7-6-14(17-8-9-29-30-17)10-19(16)36-20(35)24(25,26)27/h6-10,13,15,33H,11-12H2,1-5H3,(H,29,30)
InChIKeyNPNOQXTUELBWJC-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.14
Rot. Bonds5

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

[2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 139536397) has the molecular formula C24H28F3N7O2 and a molecular weight of 503.53 g/mol. Its IUPAC name is [2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenyl] 2,2,2-trifluoroacetate
PubChem CID139536397
Molecular FormulaC24H28F3N7O2
Molecular Weight503.53 g/mol
Exact Mass503.23
IUPAC Name[2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCN(c1ncc(-c2ccc(-c3ccn[nH]3)cc2OC(=O)C(F)(F)F)nn1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C24H28F3N7O2/c1-22(2)11-15(12-23(3,4)33-22)34(5)21-28-13-18(31-32-21)16-7-6-14(17-8-9-29-30-17)10-19(16)36-20(35)24(25,26)27/h6-10,13,15,33H,11-12H2,1-5H3,(H,29,30)
InChIKeyNPNOQXTUELBWJC-UHFFFAOYSA-N
XLogP4.14
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenyl] 2,2,2-trifluoroacetate (CID 139536397) is [2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenyl] 2,2,2-trifluoroacetate is CN(c1ncc(-c2ccc(-c3ccn[nH]3)cc2OC(=O)C(F)(F)F)nn1)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of [2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is NPNOQXTUELBWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O2/c1-22(2)11-15(12-23(3,4)33-22)34(5)21-28-13-18(31-32-21)16-7-6-14(17-8-9-29-30-17)10-19(16)36-20(35)24(25,26)27/h6-10,13,15,33H,11-12H2,1-5H3,(H,29,30).
What are the key properties of [2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenyl] 2,2,2-trifluoroacetate?
[2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 503.53 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139536397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).