[4-(1-methyl-3-phenylpyrazol-4-yl)-6-(propanoylamino)quinazolin-7-yl] trifluoromethanesulfonate

C22H18F3N5O4S — CID 169231676

IUPAC[4-(1-methyl-3-phenylpyrazol-4-yl)-6-(propanoylamino)quinazolin-7-yl] trifluoromethanesulfonate
SMILESCCC(=O)Nc1cc2c(-c3cn(C)nc3-c3ccccc3)ncnc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H18F3N5O4S/c1-3-19(31)28-17-9-14-16(10-18(17)34-35(32,33)22(23,24)25)26-12-27-21(14)15-11-30(2)29-20(15)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H,28,31)
InChIKeyVLOXCWCWSHXSCW-UHFFFAOYSA-N
MW505.48 g/mol
LogP4.27
Rot. Bonds6

About [4-(1-methyl-3-phenylpyrazol-4-yl)-6-(propanoylamino)quinazolin-7-yl] trifluoromethanesulfonate

[4-(1-methyl-3-phenylpyrazol-4-yl)-6-(propanoylamino)quinazolin-7-yl] trifluoromethanesulfonate (PubChem CID 169231676) has the molecular formula C22H18F3N5O4S and a molecular weight of 505.48 g/mol. Its IUPAC name is [4-(1-methyl-3-phenylpyrazol-4-yl)-6-(propanoylamino)quinazolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(1-methyl-3-phenylpyrazol-4-yl)-6-(propanoylamino)quinazolin-7-yl] trifluoromethanesulfonate
PubChem CID169231676
Molecular FormulaC22H18F3N5O4S
Molecular Weight505.48 g/mol
Exact Mass505.10
IUPAC Name[4-(1-methyl-3-phenylpyrazol-4-yl)-6-(propanoylamino)quinazolin-7-yl] trifluoromethanesulfonate
SMILESCCC(=O)Nc1cc2c(-c3cn(C)nc3-c3ccccc3)ncnc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H18F3N5O4S/c1-3-19(31)28-17-9-14-16(10-18(17)34-35(32,33)22(23,24)25)26-12-27-21(14)15-11-30(2)29-20(15)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H,28,31)
InChIKeyVLOXCWCWSHXSCW-UHFFFAOYSA-N
XLogP4.27
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1-methyl-3-phenylpyrazol-4-yl)-6-(propanoylamino)quinazolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(1-methyl-3-phenylpyrazol-4-yl)-6-(propanoylamino)quinazolin-7-yl] trifluoromethanesulfonate (CID 169231676) is [4-(1-methyl-3-phenylpyrazol-4-yl)-6-(propanoylamino)quinazolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(1-methyl-3-phenylpyrazol-4-yl)-6-(propanoylamino)quinazolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(1-methyl-3-phenylpyrazol-4-yl)-6-(propanoylamino)quinazolin-7-yl] trifluoromethanesulfonate is CCC(=O)Nc1cc2c(-c3cn(C)nc3-c3ccccc3)ncnc2cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-(1-methyl-3-phenylpyrazol-4-yl)-6-(propanoylamino)quinazolin-7-yl] trifluoromethanesulfonate?
The InChIKey is VLOXCWCWSHXSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O4S/c1-3-19(31)28-17-9-14-16(10-18(17)34-35(32,33)22(23,24)25)26-12-27-21(14)15-11-30(2)29-20(15)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H,28,31).
What are the key properties of [4-(1-methyl-3-phenylpyrazol-4-yl)-6-(propanoylamino)quinazolin-7-yl] trifluoromethanesulfonate?
[4-(1-methyl-3-phenylpyrazol-4-yl)-6-(propanoylamino)quinazolin-7-yl] trifluoromethanesulfonate has a molecular weight of 505.48 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methyl-3-phenylpyrazol-4-yl)-6-(propanoylamino)quinazolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 169231676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).