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

C42H35F2N5O2 — CID 76534169

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

methyl 3-[4-cyano-2-fluoro-5-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 76534169) has the molecular formula C42H35F2N5O2 and a molecular weight of 679.77 g/mol. Its IUPAC name is methyl 3-[4-cyano-2-fluoro-5-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[4-cyano-2-fluoro-5-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 76534169
• Molecular Formula: C42H35F2N5O2
• Molecular Weight: 679.77 g/mol
• Exact Mass: 679.28
• IUPAC Name: methyl 3-[4-cyano-2-fluoro-5-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: COC(=O)C1C2CCC(CC2)C1Nc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)c(C#N)cc1F
• InChI: InChI=1S/C42H35F2N5O2/c1-51-41(50)37-26-17-19-27(20-18-26)38(37)47-36-23-33(28(24-45)21-35(36)44)39-34-22-32(43)25-46-40(34)49(48-39)42(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-16,21-23,25-27,37-38,47H,17-20H2,1H3
• InChIKey: NENCNKVLUJQHBS-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.77
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-[4-cyano-2-fluoro-5-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylate (CID 76534169) is methyl 3-[4-cyano-2-fluoro-5-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylate.

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

The canonical SMILES for methyl 3-[4-cyano-2-fluoro-5-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1C2CCC(CC2)C1Nc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)c(C#N)cc1F.

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

The InChIKey is NENCNKVLUJQHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35F2N5O2/c1-51-41(50)37-26-17-19-27(20-18-26)38(37)47-36-23-33(28(24-45)21-35(36)44)39-34-22-32(43)25-46-40(34)49(48-39)42(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-16,21-23,25-27,37-38,47H,17-20H2,1H3.

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

methyl 3-[4-cyano-2-fluoro-5-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 679.77 g/mol, XLogP of 8.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-cyano-2-fluoro-5-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 76534169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).