3-[1-ethyl-6-(2-fluorophenyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid

C23H21FN4O2 — CID 11596559

IUPAC3-[1-ethyl-6-(2-fluorophenyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid
SMILESCCn1ncc2c(-c3cncc(C)c3)c(CCC(=O)O)c(-c3ccccc3F)nc21
InChIInChI=1S/C23H21FN4O2/c1-3-28-23-18(13-26-28)21(15-10-14(2)11-25-12-15)17(8-9-20(29)30)22(27-23)16-6-4-5-7-19(16)24/h4-7,10-13H,3,8-9H2,1-2H3,(H,29,30)
InChIKeyFXFGRBSQUJUVIW-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.64
Rot. Bonds6

About 3-[1-ethyl-6-(2-fluorophenyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid

3-[1-ethyl-6-(2-fluorophenyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid (PubChem CID 11596559) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 3-[1-ethyl-6-(2-fluorophenyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-ethyl-6-(2-fluorophenyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid
PubChem CID11596559
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name3-[1-ethyl-6-(2-fluorophenyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid
SMILESCCn1ncc2c(-c3cncc(C)c3)c(CCC(=O)O)c(-c3ccccc3F)nc21
InChIInChI=1S/C23H21FN4O2/c1-3-28-23-18(13-26-28)21(15-10-14(2)11-25-12-15)17(8-9-20(29)30)22(27-23)16-6-4-5-7-19(16)24/h4-7,10-13H,3,8-9H2,1-2H3,(H,29,30)
InChIKeyFXFGRBSQUJUVIW-UHFFFAOYSA-N
XLogP4.64
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-6-(2-fluorophenyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid?
The IUPAC name of 3-[1-ethyl-6-(2-fluorophenyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid (CID 11596559) is 3-[1-ethyl-6-(2-fluorophenyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-ethyl-6-(2-fluorophenyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid?
The canonical SMILES for 3-[1-ethyl-6-(2-fluorophenyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid is CCn1ncc2c(-c3cncc(C)c3)c(CCC(=O)O)c(-c3ccccc3F)nc21.
What is the InChIKey of 3-[1-ethyl-6-(2-fluorophenyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid?
The InChIKey is FXFGRBSQUJUVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-3-28-23-18(13-26-28)21(15-10-14(2)11-25-12-15)17(8-9-20(29)30)22(27-23)16-6-4-5-7-19(16)24/h4-7,10-13H,3,8-9H2,1-2H3,(H,29,30).
What are the key properties of 3-[1-ethyl-6-(2-fluorophenyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid?
3-[1-ethyl-6-(2-fluorophenyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid has a molecular weight of 404.45 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-6-(2-fluorophenyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 11596559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).