[6-amino-7-carbamoyl-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazin-2-yl] trifluoromethanesulfonate

C18H15F6N5O5S — CID 166773278

IUPAC[6-amino-7-carbamoyl-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazin-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc(C)c(-n2c(N)c(C(N)=O)c3nc(OS(=O)(=O)C(F)(F)F)c(C(F)(F)F)nc32)c1C
InChIInChI=1S/C18H15F6N5O5S/c1-6-4-5-8(33-3)7(2)11(6)29-13(25)9(14(26)30)10-15(29)28-12(17(19,20)21)16(27-10)34-35(31,32)18(22,23)24/h4-5H,25H2,1-3H3,(H2,26,30)
InChIKeyQOKDOLPPDGZEHY-UHFFFAOYSA-N
MW527.40 g/mol
LogP2.97
Rot. Bonds5

About [6-amino-7-carbamoyl-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazin-2-yl] trifluoromethanesulfonate

[6-amino-7-carbamoyl-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazin-2-yl] trifluoromethanesulfonate (PubChem CID 166773278) has the molecular formula C18H15F6N5O5S and a molecular weight of 527.40 g/mol. Its IUPAC name is [6-amino-7-carbamoyl-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-amino-7-carbamoyl-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazin-2-yl] trifluoromethanesulfonate
PubChem CID166773278
Molecular FormulaC18H15F6N5O5S
Molecular Weight527.40 g/mol
Exact Mass527.07
IUPAC Name[6-amino-7-carbamoyl-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazin-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc(C)c(-n2c(N)c(C(N)=O)c3nc(OS(=O)(=O)C(F)(F)F)c(C(F)(F)F)nc32)c1C
InChIInChI=1S/C18H15F6N5O5S/c1-6-4-5-8(33-3)7(2)11(6)29-13(25)9(14(26)30)10-15(29)28-12(17(19,20)21)16(27-10)34-35(31,32)18(22,23)24/h4-5H,25H2,1-3H3,(H2,26,30)
InChIKeyQOKDOLPPDGZEHY-UHFFFAOYSA-N
XLogP2.97
TPSA152.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 [6-amino-7-carbamoyl-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-amino-7-carbamoyl-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazin-2-yl] trifluoromethanesulfonate (CID 166773278) is [6-amino-7-carbamoyl-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-amino-7-carbamoyl-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-amino-7-carbamoyl-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazin-2-yl] trifluoromethanesulfonate is COc1ccc(C)c(-n2c(N)c(C(N)=O)c3nc(OS(=O)(=O)C(F)(F)F)c(C(F)(F)F)nc32)c1C.
What is the InChIKey of [6-amino-7-carbamoyl-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazin-2-yl] trifluoromethanesulfonate?
The InChIKey is QOKDOLPPDGZEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N5O5S/c1-6-4-5-8(33-3)7(2)11(6)29-13(25)9(14(26)30)10-15(29)28-12(17(19,20)21)16(27-10)34-35(31,32)18(22,23)24/h4-5H,25H2,1-3H3,(H2,26,30).
What are the key properties of [6-amino-7-carbamoyl-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazin-2-yl] trifluoromethanesulfonate?
[6-amino-7-carbamoyl-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazin-2-yl] trifluoromethanesulfonate has a molecular weight of 527.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-7-carbamoyl-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 166773278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).