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

C41H34F2N6O2 — CID 123560208

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

methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 123560208) has the molecular formula C41H34F2N6O2 and a molecular weight of 680.76 g/mol. Its IUPAC name is methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 123560208
• Molecular Formula: C41H34F2N6O2
• Molecular Weight: 680.76 g/mol
• Exact Mass: 680.27
• IUPAC Name: methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: [C-]#[N+]c1cc(F)c(NC2C3CCC(CC3)[C@@H]2C(=O)OC)nc1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(F)cc12
• InChI: InChI=1S/C41H34F2N6O2/c1-44-33-23-32(43)38(46-35-26-20-18-25(19-21-26)34(35)40(50)51-2)47-37(33)36-31-22-30(42)24-45-39(31)49(48-36)41(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-17,22-26,34-35H,18-21H2,2H3,(H,46,47)/t25?,26?,34-,35?/m0/s1
• InChIKey: ITDLGDFSKJVWPJ-OFQBLWLYSA-N
• XLogP: 8.55
• TPSA: 86.29 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	680.76
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 123560208) is methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.

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

The canonical SMILES for methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is [C-]#[N+]c1cc(F)c(NC2C3CCC(CC3)[C@@H]2C(=O)OC)nc1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(F)cc12.

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

The InChIKey is ITDLGDFSKJVWPJ-OFQBLWLYSA-N. The full InChI is InChI=1S/C41H34F2N6O2/c1-44-33-23-32(43)38(46-35-26-20-18-25(19-21-26)34(35)40(50)51-2)47-37(33)36-31-22-30(42)24-45-39(31)49(48-36)41(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-17,22-26,34-35H,18-21H2,2H3,(H,46,47)/t25?,26?,34-,35?/m0/s1.

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

methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 680.76 g/mol, XLogP of 8.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 123560208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).