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

C37H35Cl2F3N3O7+ — CID 90188500

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

3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid (PubChem CID 90188500) has the molecular formula C37H35Cl2F3N3O7+ and a molecular weight of 761.60 g/mol. Its IUPAC name is 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid
• PubChem CID: 90188500
• Molecular Formula: C37H35Cl2F3N3O7+
• Molecular Weight: 761.60 g/mol
• Exact Mass: 760.18
• IUPAC Name: 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid
• SMILES: COc1cc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)c2c(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(F)c3)cccc2C(=O)O)ccc1OC(F)F
• InChI: InChI=1S/C37H34Cl2F3N3O7/c1-50-32-14-22(8-9-31(32)51-36(41)42)27(16-28-29(38)18-44(49)19-30(28)39)34-23(4-2-7-26(34)35(46)47)17-45(25-6-3-5-24(40)15-25)37(48)52-33-20-43-12-10-21(33)11-13-43/h2-9,14-15,18-19,21,27,33,36H,10-13,16-17,20H2,1H3,(H-,46,47,49)/p+1/t27-,33-/m0/s1
• InChIKey: JONLFTNTVHZBGM-CMVGPNDKSA-O
• XLogP: 7.58
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.60
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid (CID 90188500) is 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid.

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

The canonical SMILES for 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid is COc1cc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)c2c(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(F)c3)cccc2C(=O)O)ccc1OC(F)F.

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

The InChIKey is JONLFTNTVHZBGM-CMVGPNDKSA-O. The full InChI is InChI=1S/C37H34Cl2F3N3O7/c1-50-32-14-22(8-9-31(32)51-36(41)42)27(16-28-29(38)18-44(49)19-30(28)39)34-23(4-2-7-26(34)35(46)47)17-45(25-6-3-5-24(40)15-25)37(48)52-33-20-43-12-10-21(33)11-13-43/h2-9,14-15,18-19,21,27,33,36H,10-13,16-17,20H2,1H3,(H-,46,47,49)/p+1/t27-,33-/m0/s1.

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

3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid has a molecular weight of 761.60 g/mol, XLogP of 7.58, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid is sourced from PubChem (CID 90188500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).