[4-[2-fluoro-1-[2-(5-methylpyrazol-1-yl)ethylamino]-1-oxopropan-2-yl]phenyl] trifluoromethanesulfonate

C16H17F4N3O4S — CID 52916398

IUPAC[4-[2-fluoro-1-[2-(5-methylpyrazol-1-yl)ethylamino]-1-oxopropan-2-yl]phenyl] trifluoromethanesulfonate
SMILESCc1ccnn1CCNC(=O)C(C)(F)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H17F4N3O4S/c1-11-7-8-22-23(11)10-9-21-14(24)15(2,17)12-3-5-13(6-4-12)27-28(25,26)16(18,19)20/h3-8H,9-10H2,1-2H3,(H,21,24)
InChIKeyMSHCWCNLDBJFGO-UHFFFAOYSA-N
MW423.39 g/mol
LogP2.42
Rot. Bonds7

About [4-[2-fluoro-1-[2-(5-methylpyrazol-1-yl)ethylamino]-1-oxopropan-2-yl]phenyl] trifluoromethanesulfonate

[4-[2-fluoro-1-[2-(5-methylpyrazol-1-yl)ethylamino]-1-oxopropan-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 52916398) has the molecular formula C16H17F4N3O4S and a molecular weight of 423.39 g/mol. Its IUPAC name is [4-[2-fluoro-1-[2-(5-methylpyrazol-1-yl)ethylamino]-1-oxopropan-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-fluoro-1-[2-(5-methylpyrazol-1-yl)ethylamino]-1-oxopropan-2-yl]phenyl] trifluoromethanesulfonate
PubChem CID52916398
Molecular FormulaC16H17F4N3O4S
Molecular Weight423.39 g/mol
Exact Mass423.09
IUPAC Name[4-[2-fluoro-1-[2-(5-methylpyrazol-1-yl)ethylamino]-1-oxopropan-2-yl]phenyl] trifluoromethanesulfonate
SMILESCc1ccnn1CCNC(=O)C(C)(F)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H17F4N3O4S/c1-11-7-8-22-23(11)10-9-21-14(24)15(2,17)12-3-5-13(6-4-12)27-28(25,26)16(18,19)20/h3-8H,9-10H2,1-2H3,(H,21,24)
InChIKeyMSHCWCNLDBJFGO-UHFFFAOYSA-N
XLogP2.42
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-1-[2-(5-methylpyrazol-1-yl)ethylamino]-1-oxopropan-2-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-fluoro-1-[2-(5-methylpyrazol-1-yl)ethylamino]-1-oxopropan-2-yl]phenyl] trifluoromethanesulfonate (CID 52916398) is [4-[2-fluoro-1-[2-(5-methylpyrazol-1-yl)ethylamino]-1-oxopropan-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-fluoro-1-[2-(5-methylpyrazol-1-yl)ethylamino]-1-oxopropan-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-fluoro-1-[2-(5-methylpyrazol-1-yl)ethylamino]-1-oxopropan-2-yl]phenyl] trifluoromethanesulfonate is Cc1ccnn1CCNC(=O)C(C)(F)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[2-fluoro-1-[2-(5-methylpyrazol-1-yl)ethylamino]-1-oxopropan-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is MSHCWCNLDBJFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N3O4S/c1-11-7-8-22-23(11)10-9-21-14(24)15(2,17)12-3-5-13(6-4-12)27-28(25,26)16(18,19)20/h3-8H,9-10H2,1-2H3,(H,21,24).
What are the key properties of [4-[2-fluoro-1-[2-(5-methylpyrazol-1-yl)ethylamino]-1-oxopropan-2-yl]phenyl] trifluoromethanesulfonate?
[4-[2-fluoro-1-[2-(5-methylpyrazol-1-yl)ethylamino]-1-oxopropan-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 423.39 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-1-[2-(5-methylpyrazol-1-yl)ethylamino]-1-oxopropan-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 52916398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).