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

C20H17ClF2N5NaO2 — CID 57388654

IUPACsodium (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
SMILESO=C([O-])[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)c(F)cc1F.[Na+]
InChIInChI=1S/C20H18ClF2N5O2.Na/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);/q;+1/p-1/t8?,9?,14-,15-;/m0./s1
InChIKeyRMWCJSFLULDSFO-JGVRJFFUSA-M
MW455.83 g/mol
LogP-0.08
Rot. Bonds4

About 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

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 (PubChem CID 57388654) has the molecular formula C20H17ClF2N5NaO2 and a molecular weight of 455.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium (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
PubChem CID57388654
Molecular FormulaC20H17ClF2N5NaO2
Molecular Weight455.83 g/mol
Exact Mass455.09
IUPAC Namesodium (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
SMILESO=C([O-])[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)c(F)cc1F.[Na+]
InChIInChI=1S/C20H18ClF2N5O2.Na/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);/q;+1/p-1/t8?,9?,14-,15-;/m0./s1
InChIKeyRMWCJSFLULDSFO-JGVRJFFUSA-M
XLogP-0.08
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.83
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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

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
(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
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
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)-5-fluoro-6-indol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155239607
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
(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
(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
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
methyl (2R,3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 121353584
(3R,4R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 126687142

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C([O-])[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)c(F)cc1F.[Na+].
What is the InChIKey of 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?
The InChIKey is RMWCJSFLULDSFO-JGVRJFFUSA-M. The full InChI is InChI=1S/C20H18ClF2N5O2.Na/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);/q;+1/p-1/t8?,9?,14-,15-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 455.83 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57388654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).