3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(furan-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C46H37FN6O4 — CID 155229867

IUPAC3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(furan-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(-c3ccco3)o2)nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1
InChIInChI=1S/C46H37FN6O4/c47-33-25-34-42(52-53(44(34)48-27-33)46(30-11-4-1-5-12-30,31-13-6-2-7-14-31)32-15-8-3-9-16-32)43-49-35(36-22-23-38(57-36)37-17-10-24-56-37)26-39(51-43)50-41-29-20-18-28(19-21-29)40(41)45(54)55/h1-17,22-29,40-41H,18-21H2,(H,54,55)(H,49,50,51)
InChIKeyHFGRQFJENMJOJG-UHFFFAOYSA-N
MW756.84 g/mol
LogP9.69
Rot. Bonds10

About 3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(furan-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(furan-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155229867) has the molecular formula C46H37FN6O4 and a molecular weight of 756.84 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(furan-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(furan-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID155229867
Molecular FormulaC46H37FN6O4
Molecular Weight756.84 g/mol
Exact Mass756.29
IUPAC Name3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(furan-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(-c3ccco3)o2)nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1
InChIInChI=1S/C46H37FN6O4/c47-33-25-34-42(52-53(44(34)48-27-33)46(30-11-4-1-5-12-30,31-13-6-2-7-14-31)32-15-8-3-9-16-32)43-49-35(36-22-23-38(57-36)37-17-10-24-56-37)26-39(51-43)50-41-29-20-18-28(19-21-29)40(41)45(54)55/h1-17,22-29,40-41H,18-21H2,(H,54,55)(H,49,50,51)
InChIKeyHFGRQFJENMJOJG-UHFFFAOYSA-N
XLogP9.69
TPSA132.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.84
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(furan-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(furan-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155229867) is 3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(furan-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(furan-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(furan-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(-c3ccco3)o2)nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1.
What is the InChIKey of 3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(furan-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is HFGRQFJENMJOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37FN6O4/c47-33-25-34-42(52-53(44(34)48-27-33)46(30-11-4-1-5-12-30,31-13-6-2-7-14-31)32-15-8-3-9-16-32)43-49-35(36-22-23-38(57-36)37-17-10-24-56-37)26-39(51-43)50-41-29-20-18-28(19-21-29)40(41)45(54)55/h1-17,22-29,40-41H,18-21H2,(H,54,55)(H,49,50,51).
What are the key properties of 3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(furan-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(furan-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 756.84 g/mol, XLogP of 9.69, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(furan-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155229867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).