3-[[5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C23H20F2N6O3 — CID 135136855

IUPAC3-[[5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)nc23)nc(-c2ccco2)c1F
InChIInChI=1S/C23H20F2N6O3/c24-14-9-27-22-18(28-14)12(8-26-22)20-30-19(13-2-1-7-34-13)16(25)21(31-20)29-17-11-5-3-10(4-6-11)15(17)23(32)33/h1-2,7-11,15,17H,3-6H2,(H,26,27)(H,32,33)(H,29,30,31)
InChIKeyIFTIHSNKWAGVOD-UHFFFAOYSA-N
MW466.45 g/mol
LogP4.25
Rot. Bonds5

About 3-[[5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135136855) has the molecular formula C23H20F2N6O3 and a molecular weight of 466.45 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135136855
Molecular FormulaC23H20F2N6O3
Molecular Weight466.45 g/mol
Exact Mass466.16
IUPAC Name3-[[5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)nc23)nc(-c2ccco2)c1F
InChIInChI=1S/C23H20F2N6O3/c24-14-9-27-22-18(28-14)12(8-26-22)20-30-19(13-2-1-7-34-13)16(25)21(31-20)29-17-11-5-3-10(4-6-11)15(17)23(32)33/h1-2,7-11,15,17H,3-6H2,(H,26,27)(H,32,33)(H,29,30,31)
InChIKeyIFTIHSNKWAGVOD-UHFFFAOYSA-N
XLogP4.25
TPSA129.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-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 3-[[5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135136855) is 3-[[5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)nc23)nc(-c2ccco2)c1F.
What is the InChIKey of 3-[[5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is IFTIHSNKWAGVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O3/c24-14-9-27-22-18(28-14)12(8-26-22)20-30-19(13-2-1-7-34-13)16(25)21(31-20)29-17-11-5-3-10(4-6-11)15(17)23(32)33/h1-2,7-11,15,17H,3-6H2,(H,26,27)(H,32,33)(H,29,30,31).
What are the key properties of 3-[[5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 466.45 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135136855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).