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

C40H34ClF2N5O2 — CID 57388738

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

methyl (2S,3S)-3-[[6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 57388738) has the molecular formula C40H34ClF2N5O2 and a molecular weight of 690.19 g/mol. Its IUPAC name is methyl (2S,3S)-3-[[6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S)-3-[[6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 57388738
• Molecular Formula: C40H34ClF2N5O2
• Molecular Weight: 690.19 g/mol
• Exact Mass: 689.24
• IUPAC Name: methyl (2S,3S)-3-[[6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)cc23)c(F)cc1F
• InChI: InChI=1S/C40H34ClF2N5O2/c1-50-39(49)33-24-17-19-25(20-18-24)34(33)45-37-32(43)22-31(42)36(46-37)35-30-21-29(41)23-44-38(30)48(47-35)40(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-16,21-25,33-34H,17-20H2,1H3,(H,45,46)/t24?,25?,33-,34-/m0/s1
• InChIKey: BQGHVSTXHXOACW-JQUXOEHGSA-N
• XLogP: 8.65
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.19
LogP ≤ 5	8.65
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 (2S,3S)-3-[[6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of methyl (2S,3S)-3-[[6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 57388738) is methyl (2S,3S)-3-[[6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.

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

The canonical SMILES for methyl (2S,3S)-3-[[6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)cc23)c(F)cc1F.

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

The InChIKey is BQGHVSTXHXOACW-JQUXOEHGSA-N. The full InChI is InChI=1S/C40H34ClF2N5O2/c1-50-39(49)33-24-17-19-25(20-18-24)34(33)45-37-32(43)22-31(42)36(46-37)35-30-21-29(41)23-44-38(30)48(47-35)40(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-16,21-25,33-34H,17-20H2,1H3,(H,45,46)/t24?,25?,33-,34-/m0/s1.

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

methyl (2S,3S)-3-[[6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 690.19 g/mol, XLogP of 8.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S)-3-[[6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 57388738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).