[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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Related Compounds

[3-[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methanamine
CID 170118999
N-[[3-[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]prop-2-enamide
CID 170098063
N-[2-(difluoromethoxy)-4-fluorophenyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518514
1-[(6S)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169135338
2-methyl-N-[3-[[5-methyl-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
CID 162732649
2-bromo-5-(4-fluoro-2-propan-2-yloxyphenyl)pyrazine
CID 178072988
[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(7-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate
CID 169135792
2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid
CID 23090775
ethyl 2-[5-(4-fluoro-2-propan-2-yloxyphenyl)pyrazin-2-yl]acetate
CID 178073337
[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
CID 130311895
1-[[2-(4-bromophenyl)-6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-methylpropan-1-ol
CID 90783304
2-(1-methylpyrazol-4-yl)-N-propan-2-ylquinoline-4-carboxamide
CID 19513034

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).