3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C20H18F3N5O2 — CID 76534275

IUPAC3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(-c2[nH]nc3ncc(F)cc23)c(F)cc1F
InChIInChI=1S/C20H18F3N5O2/c21-10-5-11-16(27-28-18(11)24-7-10)17-12(22)6-13(23)19(26-17)25-15-9-3-1-8(2-4-9)14(15)20(29)30/h5-9,14-15H,1-4H2,(H,25,26)(H,29,30)(H,24,27,28)
InChIKeyWAYKZRUTQCKYIC-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.74
Rot. Bonds4

About 3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 76534275) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID76534275
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(-c2[nH]nc3ncc(F)cc23)c(F)cc1F
InChIInChI=1S/C20H18F3N5O2/c21-10-5-11-16(27-28-18(11)24-7-10)17-12(22)6-13(23)19(26-17)25-15-9-3-1-8(2-4-9)14(15)20(29)30/h5-9,14-15H,1-4H2,(H,25,26)(H,29,30)(H,24,27,28)
InChIKeyWAYKZRUTQCKYIC-UHFFFAOYSA-N
XLogP3.74
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 76534275) is 3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2[nH]nc3ncc(F)cc23)c(F)cc1F.
What is the InChIKey of 3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is WAYKZRUTQCKYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c21-10-5-11-16(27-28-18(11)24-7-10)17-12(22)6-13(23)19(26-17)25-15-9-3-1-8(2-4-9)14(15)20(29)30/h5-9,14-15H,1-4H2,(H,25,26)(H,29,30)(H,24,27,28).
What are the key properties of 3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 417.39 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 76534275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).