methyl 3-[[6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C39H35FN6O2 — CID 76534140

About methyl 3-[[6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

methyl 3-[[6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 76534140) has the molecular formula C39H35FN6O2 and a molecular weight of 638.75 g/mol. Its IUPAC name is methyl 3-[[6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 76534140
• Molecular Formula: C39H35FN6O2
• Molecular Weight: 638.75 g/mol
• Exact Mass: 638.28
• IUPAC Name: methyl 3-[[6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: COC(=O)C1C2CCC(CC2)C1Nc1cncc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1
• InChI: InChI=1S/C39H35FN6O2/c1-48-38(47)34-25-17-19-26(20-18-25)35(34)44-33-24-41-23-32(43-33)36-31-21-30(40)22-42-37(31)46(45-36)39(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-16,21-26,34-35H,17-20H2,1H3,(H,43,44)
• InChIKey: CJFXWFLTGASSOM-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.75
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of methyl 3-[[6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 76534140) is methyl 3-[[6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for methyl 3-[[6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for methyl 3-[[6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1C2CCC(CC2)C1Nc1cncc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1.

What is the InChIKey of methyl 3-[[6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is CJFXWFLTGASSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35FN6O2/c1-48-38(47)34-25-17-19-26(20-18-25)35(34)44-33-24-41-23-32(43-33)36-31-21-30(40)22-42-37(31)46(45-36)39(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-16,21-26,34-35H,17-20H2,1H3,(H,43,44).

What are the key properties of methyl 3-[[6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

methyl 3-[[6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 638.75 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 76534140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).