(2S,3S)-3-[[6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C20H20FN5O2 — CID 153197864

IUPAC(2S,3S)-3-[[6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1cncc(-c2[nH]nc3ncc(F)cc23)n1
InChIInChI=1S/C20H20FN5O2/c21-12-5-15-18(25-26-19(15)23-7-12)16-9-22-8-13(24-16)6-14-10-1-3-11(4-2-10)17(14)20(27)28/h5,7-11,14,17H,1-4,6H2,(H,27,28)(H,23,25,26)/t10?,11?,14-,17-/m0/s1
InChIKeyWJICIFGWSYPYNI-IZJITBAISA-N
MW381.41 g/mol
LogP3.23
Rot. Bonds4

About (2S,3S)-3-[[6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 153197864) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is (2S,3S)-3-[[6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID153197864
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name(2S,3S)-3-[[6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1cncc(-c2[nH]nc3ncc(F)cc23)n1
InChIInChI=1S/C20H20FN5O2/c21-12-5-15-18(25-26-19(15)23-7-12)16-9-22-8-13(24-16)6-14-10-1-3-11(4-2-10)17(14)20(27)28/h5,7-11,14,17H,1-4,6H2,(H,27,28)(H,23,25,26)/t10?,11?,14-,17-/m0/s1
InChIKeyWJICIFGWSYPYNI-IZJITBAISA-N
XLogP3.23
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57385622
(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155535392
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride
CID 155565416
(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155568031
Onradivir
CID 138746841
(1R,2S,4R,5S,6S,7S)-7-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid
CID 130298863
(2S,3S)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129181941
3-[4-[6-[(4-Fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid
CID 126475869
methyl 4-[5-(5-fluoro-6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 10049895
3-[1-Ethyl-6-(2-fluorophenyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid
CID 11596559
2-[4-[4-[7-Amino-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]cyclohexyl]acetic acid
CID 25123785
(2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57384609

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 153197864) is (2S,3S)-3-[[6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1cncc(-c2[nH]nc3ncc(F)cc23)n1.
What is the InChIKey of (2S,3S)-3-[[6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is WJICIFGWSYPYNI-IZJITBAISA-N. The full InChI is InChI=1S/C20H20FN5O2/c21-12-5-15-18(25-26-19(15)23-7-12)16-9-22-8-13(24-16)6-14-10-1-3-11(4-2-10)17(14)20(27)28/h5,7-11,14,17H,1-4,6H2,(H,27,28)(H,23,25,26)/t10?,11?,14-,17-/m0/s1.
What are the key properties of (2S,3S)-3-[[6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 381.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 153197864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).