[6-methyl-2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl] trifluoromethanesulfonate

C16H21F3N4O5S — CID 152663913

IUPAC[6-methyl-2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl] trifluoromethanesulfonate
SMILESCc1cn2nc([C@H](C)N(C)C(=O)OC(C)(C)C)cc2nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H21F3N4O5S/c1-9-8-23-12(20-13(9)28-29(25,26)16(17,18)19)7-11(21-23)10(2)22(6)14(24)27-15(3,4)5/h7-8,10H,1-6H3/t10-/m0/s1
InChIKeyZKCSEIYLVPUQTL-JTQLQIEISA-N
MW438.43 g/mol
LogP3.19
Rot. Bonds4

About [6-methyl-2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl] trifluoromethanesulfonate

[6-methyl-2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl] trifluoromethanesulfonate (PubChem CID 152663913) has the molecular formula C16H21F3N4O5S and a molecular weight of 438.43 g/mol. Its IUPAC name is [6-methyl-2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-methyl-2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl] trifluoromethanesulfonate
PubChem CID152663913
Molecular FormulaC16H21F3N4O5S
Molecular Weight438.43 g/mol
Exact Mass438.12
IUPAC Name[6-methyl-2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl] trifluoromethanesulfonate
SMILESCc1cn2nc([C@H](C)N(C)C(=O)OC(C)(C)C)cc2nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H21F3N4O5S/c1-9-8-23-12(20-13(9)28-29(25,26)16(17,18)19)7-11(21-23)10(2)22(6)14(24)27-15(3,4)5/h7-8,10H,1-6H3/t10-/m0/s1
InChIKeyZKCSEIYLVPUQTL-JTQLQIEISA-N
XLogP3.19
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [6-methyl-2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-methyl-2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl] trifluoromethanesulfonate?
The IUPAC name of [6-methyl-2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl] trifluoromethanesulfonate (CID 152663913) is [6-methyl-2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-methyl-2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-methyl-2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl] trifluoromethanesulfonate is Cc1cn2nc([C@H](C)N(C)C(=O)OC(C)(C)C)cc2nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [6-methyl-2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl] trifluoromethanesulfonate?
The InChIKey is ZKCSEIYLVPUQTL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21F3N4O5S/c1-9-8-23-12(20-13(9)28-29(25,26)16(17,18)19)7-11(21-23)10(2)22(6)14(24)27-15(3,4)5/h7-8,10H,1-6H3/t10-/m0/s1.
What are the key properties of [6-methyl-2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl] trifluoromethanesulfonate?
[6-methyl-2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl] trifluoromethanesulfonate has a molecular weight of 438.43 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 152663913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).