3-[4-cyano-2-fluoro-5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylic acid

C22H19F2N5O2 — CID 67976250

IUPAC3-[4-cyano-2-fluoro-5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1cc(F)c(NC2C3CCC(CC3)C2C(=O)O)cc1-c1[nH]nc2ncc(F)cc12
InChIInChI=1S/C22H19F2N5O2/c23-13-6-15-20(28-29-21(15)26-9-13)14-7-17(16(24)5-12(14)8-25)27-19-11-3-1-10(2-4-11)18(19)22(30)31/h5-7,9-11,18-19,27H,1-4H2,(H,30,31)(H,26,28,29)
InChIKeyASPNRCANVAWXBK-UHFFFAOYSA-N
MW423.42 g/mol
LogP4.08
Rot. Bonds4

About 3-[4-cyano-2-fluoro-5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[4-cyano-2-fluoro-5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 67976250) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is 3-[4-cyano-2-fluoro-5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-cyano-2-fluoro-5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID67976250
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name3-[4-cyano-2-fluoro-5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1cc(F)c(NC2C3CCC(CC3)C2C(=O)O)cc1-c1[nH]nc2ncc(F)cc12
InChIInChI=1S/C22H19F2N5O2/c23-13-6-15-20(28-29-21(15)26-9-13)14-7-17(16(24)5-12(14)8-25)27-19-11-3-1-10(2-4-11)18(19)22(30)31/h5-7,9-11,18-19,27H,1-4H2,(H,30,31)(H,26,28,29)
InChIKeyASPNRCANVAWXBK-UHFFFAOYSA-N
XLogP4.08
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyano-2-fluoro-5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[4-cyano-2-fluoro-5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 67976250) is 3-[4-cyano-2-fluoro-5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[4-cyano-2-fluoro-5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[4-cyano-2-fluoro-5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylic acid is N#Cc1cc(F)c(NC2C3CCC(CC3)C2C(=O)O)cc1-c1[nH]nc2ncc(F)cc12.
What is the InChIKey of 3-[4-cyano-2-fluoro-5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is ASPNRCANVAWXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c23-13-6-15-20(28-29-21(15)26-9-13)14-7-17(16(24)5-12(14)8-25)27-19-11-3-1-10(2-4-11)18(19)22(30)31/h5-7,9-11,18-19,27H,1-4H2,(H,30,31)(H,26,28,29).
What are the key properties of 3-[4-cyano-2-fluoro-5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[4-cyano-2-fluoro-5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 423.42 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyano-2-fluoro-5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 67976250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).