[6-[4-(pyridin-2-ylcarbamoyl)phenyl]quinazolin-8-yl] trifluoromethanesulfonate

C21H13F3N4O4S — CID 134265460

IUPAC[6-[4-(pyridin-2-ylcarbamoyl)phenyl]quinazolin-8-yl] trifluoromethanesulfonate
SMILESO=C(Nc1ccccn1)c1ccc(-c2cc(OS(=O)(=O)C(F)(F)F)c3ncncc3c2)cc1
InChIInChI=1S/C21H13F3N4O4S/c22-21(23,24)33(30,31)32-17-10-15(9-16-11-25-12-27-19(16)17)13-4-6-14(7-5-13)20(29)28-18-3-1-2-8-26-18/h1-12H,(H,26,28,29)
InChIKeyIBDFURRVAXHVHU-UHFFFAOYSA-N
MW474.42 g/mol
LogP4.17
Rot. Bonds5

About [6-[4-(pyridin-2-ylcarbamoyl)phenyl]quinazolin-8-yl] trifluoromethanesulfonate

[6-[4-(pyridin-2-ylcarbamoyl)phenyl]quinazolin-8-yl] trifluoromethanesulfonate (PubChem CID 134265460) has the molecular formula C21H13F3N4O4S and a molecular weight of 474.42 g/mol. Its IUPAC name is [6-[4-(pyridin-2-ylcarbamoyl)phenyl]quinazolin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[4-(pyridin-2-ylcarbamoyl)phenyl]quinazolin-8-yl] trifluoromethanesulfonate
PubChem CID134265460
Molecular FormulaC21H13F3N4O4S
Molecular Weight474.42 g/mol
Exact Mass474.06
IUPAC Name[6-[4-(pyridin-2-ylcarbamoyl)phenyl]quinazolin-8-yl] trifluoromethanesulfonate
SMILESO=C(Nc1ccccn1)c1ccc(-c2cc(OS(=O)(=O)C(F)(F)F)c3ncncc3c2)cc1
InChIInChI=1S/C21H13F3N4O4S/c22-21(23,24)33(30,31)32-17-10-15(9-16-11-25-12-27-19(16)17)13-4-6-14(7-5-13)20(29)28-18-3-1-2-8-26-18/h1-12H,(H,26,28,29)
InChIKeyIBDFURRVAXHVHU-UHFFFAOYSA-N
XLogP4.17
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[8-(2-prop-2-enoyl-1,2,3,4-tetrahydropyridin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide
CID 170546869
(3-aminophenyl)boronic acid;3-(6-phenylquinazolin-8-yl)aniline;(6-phenylquinazolin-8-yl) trifluoromethanesulfonate
CID 158377225
pyrazine;N-pyridin-2-ylbenzamide
CID 158820949
N-pyridin-2-yl-4-(trifluoromethylsulfanyl)benzamide
CID 17392220
2,3-diphenyl-N-pyridin-2-ylquinoxaline-6-carboxamide
CID 1034248
4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-N-(4-fluoro-2-pyridinyl)benzamide
CID 134265032
1-N-methyl-4-N-pyridin-2-ylbenzene-1,4-dicarboxamide
CID 145416212
4-[8-(3-acetamidophenyl)quinazolin-6-yl]-N-(3-fluoro-2-pyridinyl)benzamide
CID 167082826
4-methoxy-3-methyl-N-pyridin-2-ylbenzamide
CID 110761052
N-pyridin-2-yl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 51322720
5-phenyl-N-pyridin-2-ylpyridine-2-carboxamide
CID 110683613
N-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 24538181

Frequently Asked Questions

What is the IUPAC name of [6-[4-(pyridin-2-ylcarbamoyl)phenyl]quinazolin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[4-(pyridin-2-ylcarbamoyl)phenyl]quinazolin-8-yl] trifluoromethanesulfonate (CID 134265460) is [6-[4-(pyridin-2-ylcarbamoyl)phenyl]quinazolin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[4-(pyridin-2-ylcarbamoyl)phenyl]quinazolin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[4-(pyridin-2-ylcarbamoyl)phenyl]quinazolin-8-yl] trifluoromethanesulfonate is O=C(Nc1ccccn1)c1ccc(-c2cc(OS(=O)(=O)C(F)(F)F)c3ncncc3c2)cc1.
What is the InChIKey of [6-[4-(pyridin-2-ylcarbamoyl)phenyl]quinazolin-8-yl] trifluoromethanesulfonate?
The InChIKey is IBDFURRVAXHVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O4S/c22-21(23,24)33(30,31)32-17-10-15(9-16-11-25-12-27-19(16)17)13-4-6-14(7-5-13)20(29)28-18-3-1-2-8-26-18/h1-12H,(H,26,28,29).
What are the key properties of [6-[4-(pyridin-2-ylcarbamoyl)phenyl]quinazolin-8-yl] trifluoromethanesulfonate?
[6-[4-(pyridin-2-ylcarbamoyl)phenyl]quinazolin-8-yl] trifluoromethanesulfonate has a molecular weight of 474.42 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(pyridin-2-ylcarbamoyl)phenyl]quinazolin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134265460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).