[2,3-difluoro-4-[1-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]phenyl] trifluoromethanesulfonate

C18H20F5N3O6S — CID 166473811

IUPAC[2,3-difluoro-4-[1-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]phenyl] trifluoromethanesulfonate
SMILESCOCCn1cc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(F)c2F)c(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H20F5N3O6S/c1-17(2,3)31-16(27)24-15-11(9-26(25-15)7-8-30-4)10-5-6-12(14(20)13(10)19)32-33(28,29)18(21,22)23/h5-6,9H,7-8H2,1-4H3,(H,24,25,27)
InChIKeyRTXNYVZUTNYCOR-UHFFFAOYSA-N
MW501.43 g/mol
LogP4.05
Rot. Bonds7

About [2,3-difluoro-4-[1-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]phenyl] trifluoromethanesulfonate

[2,3-difluoro-4-[1-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]phenyl] trifluoromethanesulfonate (PubChem CID 166473811) has the molecular formula C18H20F5N3O6S and a molecular weight of 501.43 g/mol. Its IUPAC name is [2,3-difluoro-4-[1-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,3-difluoro-4-[1-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]phenyl] trifluoromethanesulfonate
PubChem CID166473811
Molecular FormulaC18H20F5N3O6S
Molecular Weight501.43 g/mol
Exact Mass501.10
IUPAC Name[2,3-difluoro-4-[1-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]phenyl] trifluoromethanesulfonate
SMILESCOCCn1cc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(F)c2F)c(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H20F5N3O6S/c1-17(2,3)31-16(27)24-15-11(9-26(25-15)7-8-30-4)10-5-6-12(14(20)13(10)19)32-33(28,29)18(21,22)23/h5-6,9H,7-8H2,1-4H3,(H,24,25,27)
InChIKeyRTXNYVZUTNYCOR-UHFFFAOYSA-N
XLogP4.05
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 54.05
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 [2,3-difluoro-4-[1-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2,3-difluoro-4-[1-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]phenyl] trifluoromethanesulfonate (CID 166473811) is [2,3-difluoro-4-[1-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,3-difluoro-4-[1-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2,3-difluoro-4-[1-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]phenyl] trifluoromethanesulfonate is COCCn1cc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(F)c2F)c(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of [2,3-difluoro-4-[1-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is RTXNYVZUTNYCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F5N3O6S/c1-17(2,3)31-16(27)24-15-11(9-26(25-15)7-8-30-4)10-5-6-12(14(20)13(10)19)32-33(28,29)18(21,22)23/h5-6,9H,7-8H2,1-4H3,(H,24,25,27).
What are the key properties of [2,3-difluoro-4-[1-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]phenyl] trifluoromethanesulfonate?
[2,3-difluoro-4-[1-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 501.43 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-[1-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 166473811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).