[4-(5H-pyrrolo[2,3-b]pyrazin-3-yl)phenyl] trifluoromethanesulfonate

C13H8F3N3O3S — CID 11416612

IUPAC[4-(5H-pyrrolo[2,3-b]pyrazin-3-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2cnc3cc[nH]c3n2)cc1)C(F)(F)F
InChIInChI=1S/C13H8F3N3O3S/c14-13(15,16)23(20,21)22-9-3-1-8(2-4-9)11-7-18-10-5-6-17-12(10)19-11/h1-7H,(H,17,19)
InChIKeyYIBXXWMYRKONRE-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.85
Rot. Bonds3

About [4-(5H-pyrrolo[2,3-b]pyrazin-3-yl)phenyl] trifluoromethanesulfonate

[4-(5H-pyrrolo[2,3-b]pyrazin-3-yl)phenyl] trifluoromethanesulfonate (PubChem CID 11416612) has the molecular formula C13H8F3N3O3S and a molecular weight of 343.29 g/mol. Its IUPAC name is [4-(5H-pyrrolo[2,3-b]pyrazin-3-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(5H-pyrrolo[2,3-b]pyrazin-3-yl)phenyl] trifluoromethanesulfonate
PubChem CID11416612
Molecular FormulaC13H8F3N3O3S
Molecular Weight343.29 g/mol
Exact Mass343.02
IUPAC Name[4-(5H-pyrrolo[2,3-b]pyrazin-3-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2cnc3cc[nH]c3n2)cc1)C(F)(F)F
InChIInChI=1S/C13H8F3N3O3S/c14-13(15,16)23(20,21)22-9-3-1-8(2-4-9)11-7-18-10-5-6-17-12(10)19-11/h1-7H,(H,17,19)
InChIKeyYIBXXWMYRKONRE-UHFFFAOYSA-N
XLogP2.85
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5H-pyrrolo[2,3-b]pyrazin-3-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(5H-pyrrolo[2,3-b]pyrazin-3-yl)phenyl] trifluoromethanesulfonate (CID 11416612) is [4-(5H-pyrrolo[2,3-b]pyrazin-3-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(5H-pyrrolo[2,3-b]pyrazin-3-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(5H-pyrrolo[2,3-b]pyrazin-3-yl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2cnc3cc[nH]c3n2)cc1)C(F)(F)F.
What is the InChIKey of [4-(5H-pyrrolo[2,3-b]pyrazin-3-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is YIBXXWMYRKONRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O3S/c14-13(15,16)23(20,21)22-9-3-1-8(2-4-9)11-7-18-10-5-6-17-12(10)19-11/h1-7H,(H,17,19).
What are the key properties of [4-(5H-pyrrolo[2,3-b]pyrazin-3-yl)phenyl] trifluoromethanesulfonate?
[4-(5H-pyrrolo[2,3-b]pyrazin-3-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 343.29 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5H-pyrrolo[2,3-b]pyrazin-3-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11416612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).