tris[(1S,3S)-1-[2-[1-[5-(benzenesulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethyl]-2,2,3-trifluorocyclopropyl] borate

C81H87BF9N15O15S3 — CID 156681017

About tris[(1S,3S)-1-[2-[1-[5-(benzenesulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethyl]-2,2,3-trifluorocyclopropyl] borate

tris[(1S,3S)-1-[2-[1-[5-(benzenesulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethyl]-2,2,3-trifluorocyclopropyl] borate (PubChem CID 156681017) has the molecular formula C81H87BF9N15O15S3 and a molecular weight of 1788.67 g/mol. Its IUPAC name is tris[(1S,3S)-1-[2-[1-[5-(benzenesulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethyl]-2,2,3-trifluorocyclopropyl] borate.

Molecular Properties

• Compound Name: tris[(1S,3S)-1-[2-[1-[5-(benzenesulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethyl]-2,2,3-trifluorocyclopropyl] borate
• PubChem CID: 156681017
• Molecular Formula: C81H87BF9N15O15S3
• Molecular Weight: 1788.67 g/mol
• Exact Mass: 1787.56
• IUPAC Name: tris[(1S,3S)-1-[2-[1-[5-(benzenesulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethyl]-2,2,3-trifluorocyclopropyl] borate
• SMILES: C[C@@H]1CN(c2nc(-n3ccc(OCC[C@]4(OB(O[C@@]5(CCOc6ccn(-c7ccc(C(=O)NS(=O)(=O)c8ccccc8)c(N8C[C@@H](C)CC8(C)C)n7)n6)[C@H](F)C5(F)F)O[C@@]5(CCOc6ccn(-c7ccc(C(=O)NS(=O)(=O)c8ccccc8)c(N8C[C@@H](C)CC8(C)C)n7)n6)[C@H](F)C5(F)F)[C@H](F)C4(F)F)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1
• InChI: InChI=1S/C81H87BF9N15O15S3/c1-49-43-73(4,5)101(46-49)64-55(67(107)98-122(110,111)52-19-13-10-14-20-52)25-28-58(92-64)104-37-31-61(95-104)116-40-34-76(70(83)79(76,86)87)119-82(120-77(71(84)80(77,88)89)35-41-117-62-32-38-105(96-62)59-29-26-56(65(93-59)102-47-50(2)44-74(102,6)7)68(108)99-123(112,113)53-21-15-11-16-22-53)121-78(72(85)81(78,90)91)36-42-118-63-33-39-106(97-63)60-30-27-57(66(94-60)103-48-51(3)45-75(103,8)9)69(109)100-124(114,115)54-23-17-12-18-24-54/h10-33,37-39,49-51,70-72H,34-36,40-48H2,1-9H3,(H,98,107)(H,99,108)(H,100,109)/t49-,50-,51-,70-,71-,72-,76-,77-,78-/m0/s1
• InChIKey: YLKSBBUUNNYWCQ-YQVKQANBSA-N
• XLogP: 11.58
• TPSA: 346.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 33
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1788.67
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris[(1S,3S)-1-[2-[1-[5-(benzenesulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethyl]-2,2,3-trifluorocyclopropyl] borate?

The IUPAC name of tris[(1S,3S)-1-[2-[1-[5-(benzenesulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethyl]-2,2,3-trifluorocyclopropyl] borate (CID 156681017) is tris[(1S,3S)-1-[2-[1-[5-(benzenesulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethyl]-2,2,3-trifluorocyclopropyl] borate.

What is the SMILES notation for tris[(1S,3S)-1-[2-[1-[5-(benzenesulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethyl]-2,2,3-trifluorocyclopropyl] borate?

The canonical SMILES for tris[(1S,3S)-1-[2-[1-[5-(benzenesulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethyl]-2,2,3-trifluorocyclopropyl] borate is C[C@@H]1CN(c2nc(-n3ccc(OCC[C@]4(OB(O[C@@]5(CCOc6ccn(-c7ccc(C(=O)NS(=O)(=O)c8ccccc8)c(N8C[C@@H](C)CC8(C)C)n7)n6)[C@H](F)C5(F)F)O[C@@]5(CCOc6ccn(-c7ccc(C(=O)NS(=O)(=O)c8ccccc8)c(N8C[C@@H](C)CC8(C)C)n7)n6)[C@H](F)C5(F)F)[C@H](F)C4(F)F)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1.

What is the InChIKey of tris[(1S,3S)-1-[2-[1-[5-(benzenesulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethyl]-2,2,3-trifluorocyclopropyl] borate?

The InChIKey is YLKSBBUUNNYWCQ-YQVKQANBSA-N. The full InChI is InChI=1S/C81H87BF9N15O15S3/c1-49-43-73(4,5)101(46-49)64-55(67(107)98-122(110,111)52-19-13-10-14-20-52)25-28-58(92-64)104-37-31-61(95-104)116-40-34-76(70(83)79(76,86)87)119-82(120-77(71(84)80(77,88)89)35-41-117-62-32-38-105(96-62)59-29-26-56(65(93-59)102-47-50(2)44-74(102,6)7)68(108)99-123(112,113)53-21-15-11-16-22-53)121-78(72(85)81(78,90)91)36-42-118-63-33-39-106(97-63)60-30-27-57(66(94-60)103-48-51(3)45-75(103,8)9)69(109)100-124(114,115)54-23-17-12-18-24-54/h10-33,37-39,49-51,70-72H,34-36,40-48H2,1-9H3,(H,98,107)(H,99,108)(H,100,109)/t49-,50-,51-,70-,71-,72-,76-,77-,78-/m0/s1.

What are the key properties of tris[(1S,3S)-1-[2-[1-[5-(benzenesulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethyl]-2,2,3-trifluorocyclopropyl] borate?

tris[(1S,3S)-1-[2-[1-[5-(benzenesulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethyl]-2,2,3-trifluorocyclopropyl] borate has a molecular weight of 1788.67 g/mol, XLogP of 11.58, 33 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tris[(1S,3S)-1-[2-[1-[5-(benzenesulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethyl]-2,2,3-trifluorocyclopropyl] borate is sourced from PubChem (CID 156681017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).