[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl] trifluoromethanesulfonate

C19H17F4N3O4S — CID 172557613

IUPAC[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl] trifluoromethanesulfonate
SMILESCC(C)Oc1cc(F)ccc1-c1ccc(-c2cnn(C)c2)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H17F4N3O4S/c1-11(2)29-17-8-13(20)4-5-14(17)15-6-7-16(12-9-24-26(3)10-12)25-18(15)30-31(27,28)19(21,22)23/h4-11H,1-3H3
InChIKeyOKAYOVBNPGSFJS-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.30
Rot. Bonds6

About [3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl] trifluoromethanesulfonate

[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 172557613) has the molecular formula C19H17F4N3O4S and a molecular weight of 459.42 g/mol. Its IUPAC name is [3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl] trifluoromethanesulfonate
PubChem CID172557613
Molecular FormulaC19H17F4N3O4S
Molecular Weight459.42 g/mol
Exact Mass459.09
IUPAC Name[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl] trifluoromethanesulfonate
SMILESCC(C)Oc1cc(F)ccc1-c1ccc(-c2cnn(C)c2)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H17F4N3O4S/c1-11(2)29-17-8-13(20)4-5-14(17)15-6-7-16(12-9-24-26(3)10-12)25-18(15)30-31(27,28)19(21,22)23/h4-11H,1-3H3
InChIKeyOKAYOVBNPGSFJS-UHFFFAOYSA-N
XLogP4.30
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl] trifluoromethanesulfonate (CID 172557613) is [3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl] trifluoromethanesulfonate is CC(C)Oc1cc(F)ccc1-c1ccc(-c2cnn(C)c2)nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is OKAYOVBNPGSFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O4S/c1-11(2)29-17-8-13(20)4-5-14(17)15-6-7-16(12-9-24-26(3)10-12)25-18(15)30-31(27,28)19(21,22)23/h4-11H,1-3H3.
What are the key properties of [3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl] trifluoromethanesulfonate?
[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 459.42 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 172557613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).