(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonylamino) 2,2,2-trifluoroacetate

C8H7F3N4O4S — CID 175030318

IUPAC(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonylamino) 2,2,2-trifluoroacetate
SMILESO=C(ONS(=O)(=O)c1ncc2c(n1)CNC2)C(F)(F)F
InChIInChI=1S/C8H7F3N4O4S/c9-8(10,11)6(16)19-15-20(17,18)7-13-2-4-1-12-3-5(4)14-7/h2,12,15H,1,3H2
InChIKeyKQEFMJYBDXEWRA-UHFFFAOYSA-N
MW312.23 g/mol
LogP-0.62
Rot. Bonds3

About (6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonylamino) 2,2,2-trifluoroacetate

(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonylamino) 2,2,2-trifluoroacetate (PubChem CID 175030318) has the molecular formula C8H7F3N4O4S and a molecular weight of 312.23 g/mol. Its IUPAC name is (6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonylamino) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonylamino) 2,2,2-trifluoroacetate
PubChem CID175030318
Molecular FormulaC8H7F3N4O4S
Molecular Weight312.23 g/mol
Exact Mass312.01
IUPAC Name(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonylamino) 2,2,2-trifluoroacetate
SMILESO=C(ONS(=O)(=O)c1ncc2c(n1)CNC2)C(F)(F)F
InChIInChI=1S/C8H7F3N4O4S/c9-8(10,11)6(16)19-15-20(17,18)7-13-2-4-1-12-3-5(4)14-7/h2,12,15H,1,3H2
InChIKeyKQEFMJYBDXEWRA-UHFFFAOYSA-N
XLogP-0.62
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonylamino) 2,2,2-trifluoroacetate?
The IUPAC name of (6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonylamino) 2,2,2-trifluoroacetate (CID 175030318) is (6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonylamino) 2,2,2-trifluoroacetate.
What is the SMILES notation for (6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonylamino) 2,2,2-trifluoroacetate?
The canonical SMILES for (6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonylamino) 2,2,2-trifluoroacetate is O=C(ONS(=O)(=O)c1ncc2c(n1)CNC2)C(F)(F)F.
What is the InChIKey of (6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonylamino) 2,2,2-trifluoroacetate?
The InChIKey is KQEFMJYBDXEWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N4O4S/c9-8(10,11)6(16)19-15-20(17,18)7-13-2-4-1-12-3-5(4)14-7/h2,12,15H,1,3H2.
What are the key properties of (6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonylamino) 2,2,2-trifluoroacetate?
(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonylamino) 2,2,2-trifluoroacetate has a molecular weight of 312.23 g/mol, XLogP of -0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonylamino) 2,2,2-trifluoroacetate is sourced from PubChem (CID 175030318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).