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

C38H32F2N6O2 — CID 67973719

About 3-[[5-fluoro-2-[5-[(2-fluorophenyl)-diphenylmethyl]-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-[(2-fluorophenyl)-diphenylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 67973719) has the molecular formula C38H32F2N6O2 and a molecular weight of 642.71 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[5-[(2-fluorophenyl)-diphenylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-fluoro-2-[5-[(2-fluorophenyl)-diphenylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 67973719
• Molecular Formula: C38H32F2N6O2
• Molecular Weight: 642.71 g/mol
• Exact Mass: 642.26
• IUPAC Name: 3-[[5-fluoro-2-[5-[(2-fluorophenyl)-diphenylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2[nH]nc3ncc(C(c4ccccc4)(c4ccccc4)c4ccccc4F)cc23)ncc1F
• InChI: InChI=1S/C38H32F2N6O2/c39-29-14-8-7-13-28(29)38(24-9-3-1-4-10-24,25-11-5-2-6-12-25)26-19-27-33(45-46-34(27)41-20-26)36-42-21-30(40)35(44-36)43-32-23-17-15-22(16-18-23)31(32)37(47)48/h1-14,19-23,31-32H,15-18H2,(H,47,48)(H,41,45,46)(H,42,43,44)
• InChIKey: MQMREMVXNHCVII-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.71
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-[5-[(2-fluorophenyl)-diphenylmethyl]-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-[(2-fluorophenyl)-diphenylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 67973719) is 3-[[5-fluoro-2-[5-[(2-fluorophenyl)-diphenylmethyl]-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-[(2-fluorophenyl)-diphenylmethyl]-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-[(2-fluorophenyl)-diphenylmethyl]-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(C(c4ccccc4)(c4ccccc4)c4ccccc4F)cc23)ncc1F.

What is the InChIKey of 3-[[5-fluoro-2-[5-[(2-fluorophenyl)-diphenylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is MQMREMVXNHCVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F2N6O2/c39-29-14-8-7-13-28(29)38(24-9-3-1-4-10-24,25-11-5-2-6-12-25)26-19-27-33(45-46-34(27)41-20-26)36-42-21-30(40)35(44-36)43-32-23-17-15-22(16-18-23)31(32)37(47)48/h1-14,19-23,31-32H,15-18H2,(H,47,48)(H,41,45,46)(H,42,43,44).

What are the key properties of 3-[[5-fluoro-2-[5-[(2-fluorophenyl)-diphenylmethyl]-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-[(2-fluorophenyl)-diphenylmethyl]-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-[(2-fluorophenyl)-diphenylmethyl]-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 67973719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).