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

C26H24F2N6O3 — CID 135217886

IUPAC(2S,3S)-3-[[6-(5-cyclopropylfuran-2-yl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2ccc(C3CC3)o2)c1F
InChIInChI=1S/C26H24F2N6O3/c27-14-9-15-21(33-34-23(15)29-10-14)25-31-22(17-8-7-16(37-17)11-1-2-11)19(28)24(32-25)30-20-13-5-3-12(4-6-13)18(20)26(35)36/h7-13,18,20H,1-6H2,(H,35,36)(H,29,33,34)(H,30,31,32)/t12?,13?,18-,20-/m0/s1
InChIKeyBOBSLBQRWMNKSP-RXABYJMESA-N
MW506.51 g/mol
LogP5.13
Rot. Bonds6

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

(2S,3S)-3-[[6-(5-cyclopropylfuran-2-yl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135217886) has the molecular formula C26H24F2N6O3 and a molecular weight of 506.51 g/mol. Its IUPAC name is (2S,3S)-3-[[6-(5-cyclopropylfuran-2-yl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[6-(5-cyclopropylfuran-2-yl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135217886
Molecular FormulaC26H24F2N6O3
Molecular Weight506.51 g/mol
Exact Mass506.19
IUPAC Name(2S,3S)-3-[[6-(5-cyclopropylfuran-2-yl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2ccc(C3CC3)o2)c1F
InChIInChI=1S/C26H24F2N6O3/c27-14-9-15-21(33-34-23(15)29-10-14)25-31-22(17-8-7-16(37-17)11-1-2-11)19(28)24(32-25)30-20-13-5-3-12(4-6-13)18(20)26(35)36/h7-13,18,20H,1-6H2,(H,35,36)(H,29,33,34)(H,30,31,32)/t12?,13?,18-,20-/m0/s1
InChIKeyBOBSLBQRWMNKSP-RXABYJMESA-N
XLogP5.13
TPSA129.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[6-(5-cyclopropylfuran-2-yl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[6-(5-cyclopropylfuran-2-yl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135217886) is (2S,3S)-3-[[6-(5-cyclopropylfuran-2-yl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[6-(5-cyclopropylfuran-2-yl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[6-(5-cyclopropylfuran-2-yl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2ccc(C3CC3)o2)c1F.
What is the InChIKey of (2S,3S)-3-[[6-(5-cyclopropylfuran-2-yl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is BOBSLBQRWMNKSP-RXABYJMESA-N. The full InChI is InChI=1S/C26H24F2N6O3/c27-14-9-15-21(33-34-23(15)29-10-14)25-31-22(17-8-7-16(37-17)11-1-2-11)19(28)24(32-25)30-20-13-5-3-12(4-6-13)18(20)26(35)36/h7-13,18,20H,1-6H2,(H,35,36)(H,29,33,34)(H,30,31,32)/t12?,13?,18-,20-/m0/s1.
What are the key properties of (2S,3S)-3-[[6-(5-cyclopropylfuran-2-yl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[6-(5-cyclopropylfuran-2-yl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 506.51 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[6-(5-cyclopropylfuran-2-yl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135217886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).