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

C24H21F2N5O2S — CID 159430423

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2ccsc2)c1F
InChIInChI=1S/C24H21F2N5O2S/c25-14-7-16-21(30-31-22(16)27-9-14)23-28-17(19(26)20(29-23)13-5-6-34-10-13)8-15-11-1-3-12(4-2-11)18(15)24(32)33/h5-7,9-12,15,18H,1-4,8H2,(H,32,33)(H,27,30,31)/t11?,12?,15-,18-/m0/s1
InChIKeyRCJYAECPGYDWNU-XDUNDIGWSA-N
MW481.53 g/mol
LogP5.10
Rot. Bonds5

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

(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 159430423) has the molecular formula C24H21F2N5O2S and a molecular weight of 481.53 g/mol. Its IUPAC name is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID159430423
Molecular FormulaC24H21F2N5O2S
Molecular Weight481.53 g/mol
Exact Mass481.14
IUPAC Name(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2ccsc2)c1F
InChIInChI=1S/C24H21F2N5O2S/c25-14-7-16-21(30-31-22(16)27-9-14)23-28-17(19(26)20(29-23)13-5-6-34-10-13)8-15-11-1-3-12(4-2-11)18(15)24(32)33/h5-7,9-12,15,18H,1-4,8H2,(H,32,33)(H,27,30,31)/t11?,12?,15-,18-/m0/s1
InChIKeyRCJYAECPGYDWNU-XDUNDIGWSA-N
XLogP5.10
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.53
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]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-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 159430423) is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2ccsc2)c1F.
What is the InChIKey of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is RCJYAECPGYDWNU-XDUNDIGWSA-N. The full InChI is InChI=1S/C24H21F2N5O2S/c25-14-7-16-21(30-31-22(16)27-9-14)23-28-17(19(26)20(29-23)13-5-6-34-10-13)8-15-11-1-3-12(4-2-11)18(15)24(32)33/h5-7,9-12,15,18H,1-4,8H2,(H,32,33)(H,27,30,31)/t11?,12?,15-,18-/m0/s1.
What are the key properties of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 481.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 159430423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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