2-[[1-(4-fluorophenyl)-6-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]methyl]butanoic acid

C21H24FN3O2 — CID 155514875

IUPAC2-[[1-(4-fluorophenyl)-6-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]methyl]butanoic acid
SMILESCCC(Cc1cc(C)nc2c1c(C(C)C)nn2-c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C21H24FN3O2/c1-5-14(21(26)27)11-15-10-13(4)23-20-18(15)19(12(2)3)24-25(20)17-8-6-16(22)7-9-17/h6-10,12,14H,5,11H2,1-4H3,(H,26,27)
InChIKeyXDYPOKBWHYOEAG-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.64
Rot. Bonds6

About 2-[[1-(4-fluorophenyl)-6-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]methyl]butanoic acid

2-[[1-(4-fluorophenyl)-6-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]methyl]butanoic acid (PubChem CID 155514875) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-6-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)-6-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]methyl]butanoic acid
PubChem CID155514875
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name2-[[1-(4-fluorophenyl)-6-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]methyl]butanoic acid
SMILESCCC(Cc1cc(C)nc2c1c(C(C)C)nn2-c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C21H24FN3O2/c1-5-14(21(26)27)11-15-10-13(4)23-20-18(15)19(12(2)3)24-25(20)17-8-6-16(22)7-9-17/h6-10,12,14H,5,11H2,1-4H3,(H,26,27)
InChIKeyXDYPOKBWHYOEAG-UHFFFAOYSA-N
XLogP4.64
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)-6-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]methyl]butanoic acid?
The IUPAC name of 2-[[1-(4-fluorophenyl)-6-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]methyl]butanoic acid (CID 155514875) is 2-[[1-(4-fluorophenyl)-6-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]methyl]butanoic acid.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)-6-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]methyl]butanoic acid?
The canonical SMILES for 2-[[1-(4-fluorophenyl)-6-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]methyl]butanoic acid is CCC(Cc1cc(C)nc2c1c(C(C)C)nn2-c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[[1-(4-fluorophenyl)-6-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]methyl]butanoic acid?
The InChIKey is XDYPOKBWHYOEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-5-14(21(26)27)11-15-10-13(4)23-20-18(15)19(12(2)3)24-25(20)17-8-6-16(22)7-9-17/h6-10,12,14H,5,11H2,1-4H3,(H,26,27).
What are the key properties of 2-[[1-(4-fluorophenyl)-6-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]methyl]butanoic acid?
2-[[1-(4-fluorophenyl)-6-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]methyl]butanoic acid has a molecular weight of 369.44 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)-6-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]methyl]butanoic acid is sourced from PubChem (CID 155514875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).