[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate

C37H34Cl2F3N3O6 — CID 90193399

About [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate (PubChem CID 90193399) has the molecular formula C37H34Cl2F3N3O6 and a molecular weight of 744.59 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate
• PubChem CID: 90193399
• Molecular Formula: C37H34Cl2F3N3O6
• Molecular Weight: 744.59 g/mol
• Exact Mass: 743.18
• IUPAC Name: [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate
• SMILES: COc1cc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)c2)ccc1OC(F)F
• InChI: InChI=1S/C37H34Cl2F3N3O6/c1-48-33-16-24(9-10-31(33)50-36(41)42)32(17-26-27(38)18-43-19-28(26)39)49-35(46)25-6-4-5-22(15-25)20-45(30-8-3-2-7-29(30)40)37(47)51-34-21-44-13-11-23(34)12-14-44/h2-10,15-16,18-19,23,32,34,36H,11-14,17,20-21H2,1H3/t32-,34-/m0/s1
• InChIKey: QULNNVQIVTXVCQ-TWJUONSBSA-N
• XLogP: 8.52
• TPSA: 90.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.59
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate?

The IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate (CID 90193399) is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate.

What is the SMILES notation for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate?

The canonical SMILES for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate is COc1cc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)c2)ccc1OC(F)F.

What is the InChIKey of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate?

The InChIKey is QULNNVQIVTXVCQ-TWJUONSBSA-N. The full InChI is InChI=1S/C37H34Cl2F3N3O6/c1-48-33-16-24(9-10-31(33)50-36(41)42)32(17-26-27(38)18-43-19-28(26)39)49-35(46)25-6-4-5-22(15-25)20-45(30-8-3-2-7-29(30)40)37(47)51-34-21-44-13-11-23(34)12-14-44/h2-10,15-16,18-19,23,32,34,36H,11-14,17,20-21H2,1H3/t32-,34-/m0/s1.

What are the key properties of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate?

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate has a molecular weight of 744.59 g/mol, XLogP of 8.52, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate is sourced from PubChem (CID 90193399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).