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

C38H32F2N6O2 — CID 67973720

IUPAC3-[[5-fluoro-2-(5-fluoro-4-trityl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(-c2[nH]nc3ncc(F)c(C(c4ccccc4)(c4ccccc4)c4ccccc4)c23)ncc1F
InChIInChI=1S/C38H32F2N6O2/c39-27-20-41-35-30(31(27)38(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26)33(45-46-35)36-42-21-28(40)34(44-36)43-32-23-18-16-22(17-19-23)29(32)37(47)48/h1-15,20-23,29,32H,16-19H2,(H,47,48)(H,41,45,46)(H,42,43,44)
InChIKeyVAPUISWMBSPQAI-UHFFFAOYSA-N
MW642.71 g/mol
LogP7.38
Rot. Bonds8

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

3-[[5-fluoro-2-(5-fluoro-4-trityl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 67973720) has the molecular formula C38H32F2N6O2 and a molecular weight of 642.71 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(5-fluoro-4-trityl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[5-fluoro-2-(5-fluoro-4-trityl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID67973720
Molecular FormulaC38H32F2N6O2
Molecular Weight642.71 g/mol
Exact Mass642.26
IUPAC Name3-[[5-fluoro-2-(5-fluoro-4-trityl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(-c2[nH]nc3ncc(F)c(C(c4ccccc4)(c4ccccc4)c4ccccc4)c23)ncc1F
InChIInChI=1S/C38H32F2N6O2/c39-27-20-41-35-30(31(27)38(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26)33(45-46-35)36-42-21-28(40)34(44-36)43-32-23-18-16-22(17-19-23)29(32)37(47)48/h1-15,20-23,29,32H,16-19H2,(H,47,48)(H,41,45,46)(H,42,43,44)
InChIKeyVAPUISWMBSPQAI-UHFFFAOYSA-N
XLogP7.38
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[5-fluoro-2-(5-fluoro-4-trityl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[5-fluoro-2-(5-fluoro-4-trityl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 67973720) is 3-[[5-fluoro-2-(5-fluoro-4-trityl-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 3-[[5-fluoro-2-(5-fluoro-4-trityl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[5-fluoro-2-(5-fluoro-4-trityl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2[nH]nc3ncc(F)c(C(c4ccccc4)(c4ccccc4)c4ccccc4)c23)ncc1F.
What is the InChIKey of 3-[[5-fluoro-2-(5-fluoro-4-trityl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is VAPUISWMBSPQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F2N6O2/c39-27-20-41-35-30(31(27)38(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26)33(45-46-35)36-42-21-28(40)34(44-36)43-32-23-18-16-22(17-19-23)29(32)37(47)48/h1-15,20-23,29,32H,16-19H2,(H,47,48)(H,41,45,46)(H,42,43,44).
What are the key properties of 3-[[5-fluoro-2-(5-fluoro-4-trityl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[5-fluoro-2-(5-fluoro-4-trityl-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 642.71 g/mol, XLogP of 7.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-(5-fluoro-4-trityl-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 67973720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).