(2S)-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 67989235

IUPAC(2S)-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
SMILESN#Cc1cc(F)c(NC2C3CCC(CC3)[C@@H]2C(=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)/t10?,11?,18-,19?/m0/s1
InChIKeyASPNRCANVAWXBK-UOTAMTNLSA-N
MW423.42 g/mol
LogP4.08
Rot. Bonds4

About (2S)-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

(2S)-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 67989235) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is (2S)-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 Name(2S)-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 CID67989235
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name(2S)-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
SMILESN#Cc1cc(F)c(NC2C3CCC(CC3)[C@@H]2C(=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)/t10?,11?,18-,19?/m0/s1
InChIKeyASPNRCANVAWXBK-UOTAMTNLSA-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 (2S)-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

Related Compounds

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
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138746680
methyl 3-[4-cyano-2-fluoro-5-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylate
CID 76534169
(2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-cyano-4-cyclopropyl-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138737169
3-[[7-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 175757639
(2R,3R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57384867
3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155239602
(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 135217957
(2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-cyano-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138737170
3-[[6-(4-cyanophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228725
(2S)-3-[[4-fluoro-7-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 170115784
3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(dicyclopropylamino)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 135218071

Frequently Asked Questions

What is the IUPAC name of (2S)-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 (2S)-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 67989235) is (2S)-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 (2S)-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 (2S)-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)[C@@H]2C(=O)O)cc1-c1[nH]nc2ncc(F)cc12.
What is the InChIKey of (2S)-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-UOTAMTNLSA-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)/t10?,11?,18-,19?/m0/s1.
What are the key properties of (2S)-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?
(2S)-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 (2S)-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 67989235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).