1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone

C21H20ClF2N5O — CID 157446284

IUPAC1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone
SMILESCC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)c(F)cc1F
InChIInChI=1S/C21H20ClF2N5O/c1-9(30)16-10-2-4-11(5-3-10)17(16)26-21-15(24)7-14(23)19(27-21)18-13-6-12(22)8-25-20(13)29-28-18/h6-8,10-11,16-17H,2-5H2,1H3,(H,26,27)(H,25,28,29)/t10?,11?,16-,17-/m0/s1
InChIKeyBXWJVTXGWAMYGI-VOGSPBGVSA-N
MW431.87 g/mol
LogP4.76
Rot. Bonds4

About 1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone

1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone (PubChem CID 157446284) has the molecular formula C21H20ClF2N5O and a molecular weight of 431.87 g/mol. Its IUPAC name is 1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone
PubChem CID157446284
Molecular FormulaC21H20ClF2N5O
Molecular Weight431.87 g/mol
Exact Mass431.13
IUPAC Name1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone
SMILESCC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)c(F)cc1F
InChIInChI=1S/C21H20ClF2N5O/c1-9(30)16-10-2-4-11(5-3-10)17(16)26-21-15(24)7-14(23)19(27-21)18-13-6-12(22)8-25-20(13)29-28-18/h6-8,10-11,16-17H,2-5H2,1H3,(H,26,27)(H,25,28,29)/t10?,11?,16-,17-/m0/s1
InChIKeyBXWJVTXGWAMYGI-VOGSPBGVSA-N
XLogP4.76
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone with MolForge

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Related Compounds

sodium (2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 57388654
1-[(2S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone
CID 158898336
(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-[[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
(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-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 135218088
3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-indol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155239607
methyl (2R,3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 160729133
(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
1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone
CID 158917556
(6S,7S)-7-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylic acid
CID 57388745
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone?
The IUPAC name of 1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone (CID 157446284) is 1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone.
What is the SMILES notation for 1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone?
The canonical SMILES for 1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone is CC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)c(F)cc1F.
What is the InChIKey of 1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone?
The InChIKey is BXWJVTXGWAMYGI-VOGSPBGVSA-N. The full InChI is InChI=1S/C21H20ClF2N5O/c1-9(30)16-10-2-4-11(5-3-10)17(16)26-21-15(24)7-14(23)19(27-21)18-13-6-12(22)8-25-20(13)29-28-18/h6-8,10-11,16-17H,2-5H2,1H3,(H,26,27)(H,25,28,29)/t10?,11?,16-,17-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone?
1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone has a molecular weight of 431.87 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone is sourced from PubChem (CID 157446284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).