[1-[6-(4-fluoro-3-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]-2-oxobutyl] 2,2,2-trifluoroacetate

C19H15F4N3O3 — CID 155386153

IUPAC[1-[6-(4-fluoro-3-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]-2-oxobutyl] 2,2,2-trifluoroacetate
SMILESCCC(=O)C(OC(=O)C(F)(F)F)n1ncc2ncc(-c3ccc(F)c(C)c3)cc21
InChIInChI=1S/C19H15F4N3O3/c1-3-16(27)17(29-18(28)19(21,22)23)26-15-7-12(8-24-14(15)9-25-26)11-4-5-13(20)10(2)6-11/h4-9,17H,3H2,1-2H3
InChIKeyOLPLDRGHEGNVGY-UHFFFAOYSA-N
MW409.34 g/mol
LogP4.13
Rot. Bonds5

About [1-[6-(4-fluoro-3-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]-2-oxobutyl] 2,2,2-trifluoroacetate

[1-[6-(4-fluoro-3-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]-2-oxobutyl] 2,2,2-trifluoroacetate (PubChem CID 155386153) has the molecular formula C19H15F4N3O3 and a molecular weight of 409.34 g/mol. Its IUPAC name is [1-[6-(4-fluoro-3-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]-2-oxobutyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[6-(4-fluoro-3-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]-2-oxobutyl] 2,2,2-trifluoroacetate
PubChem CID155386153
Molecular FormulaC19H15F4N3O3
Molecular Weight409.34 g/mol
Exact Mass409.10
IUPAC Name[1-[6-(4-fluoro-3-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]-2-oxobutyl] 2,2,2-trifluoroacetate
SMILESCCC(=O)C(OC(=O)C(F)(F)F)n1ncc2ncc(-c3ccc(F)c(C)c3)cc21
InChIInChI=1S/C19H15F4N3O3/c1-3-16(27)17(29-18(28)19(21,22)23)26-15-7-12(8-24-14(15)9-25-26)11-4-5-13(20)10(2)6-11/h4-9,17H,3H2,1-2H3
InChIKeyOLPLDRGHEGNVGY-UHFFFAOYSA-N
XLogP4.13
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[6-(4-fluoro-3-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]-2-oxobutyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[6-(4-fluoro-3-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]-2-oxobutyl] 2,2,2-trifluoroacetate (CID 155386153) is [1-[6-(4-fluoro-3-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]-2-oxobutyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[6-(4-fluoro-3-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]-2-oxobutyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[6-(4-fluoro-3-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]-2-oxobutyl] 2,2,2-trifluoroacetate is CCC(=O)C(OC(=O)C(F)(F)F)n1ncc2ncc(-c3ccc(F)c(C)c3)cc21.
What is the InChIKey of [1-[6-(4-fluoro-3-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]-2-oxobutyl] 2,2,2-trifluoroacetate?
The InChIKey is OLPLDRGHEGNVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O3/c1-3-16(27)17(29-18(28)19(21,22)23)26-15-7-12(8-24-14(15)9-25-26)11-4-5-13(20)10(2)6-11/h4-9,17H,3H2,1-2H3.
What are the key properties of [1-[6-(4-fluoro-3-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]-2-oxobutyl] 2,2,2-trifluoroacetate?
[1-[6-(4-fluoro-3-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]-2-oxobutyl] 2,2,2-trifluoroacetate has a molecular weight of 409.34 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(4-fluoro-3-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]-2-oxobutyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155386153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).