5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl]thiophene-2-carboxylic acid

C37H36Cl2F3N3O7S — CID 118116454

About 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl]thiophene-2-carboxylic acid

5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl]thiophene-2-carboxylic acid (PubChem CID 118116454) has the molecular formula C37H36Cl2F3N3O7S and a molecular weight of 794.68 g/mol. Its IUPAC name is 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl]thiophene-2-carboxylic acid
• PubChem CID: 118116454
• Molecular Formula: C37H36Cl2F3N3O7S
• Molecular Weight: 794.68 g/mol
• Exact Mass: 793.16
• IUPAC Name: 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl]thiophene-2-carboxylic acid
• SMILES: CC(C)Oc1cc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2cc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)sc2C(=O)O)ccc1OC(F)F
• InChI: InChI=1S/C37H36Cl2F3N3O7S/c1-20(2)50-32-13-22(7-8-31(32)51-36(41)42)24(15-26-27(38)17-44(49)18-28(26)39)25-14-23(53-34(25)35(46)47)16-45(30-6-4-3-5-29(30)40)37(48)52-33-19-43-11-9-21(33)10-12-43/h3-8,13-14,17-18,20-21,24,33,36H,9-12,15-16,19H2,1-2H3,(H,46,47)/t24-,33-/m0/s1
• InChIKey: LTGXHDYXDHKBPF-RBBQXQBVSA-N
• XLogP: 8.53
• TPSA: 115.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.68
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl]thiophene-2-carboxylic acid (CID 118116454) is 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl]thiophene-2-carboxylic acid is CC(C)Oc1cc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2cc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)sc2C(=O)O)ccc1OC(F)F.

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

The InChIKey is LTGXHDYXDHKBPF-RBBQXQBVSA-N. The full InChI is InChI=1S/C37H36Cl2F3N3O7S/c1-20(2)50-32-13-22(7-8-31(32)51-36(41)42)24(15-26-27(38)17-44(49)18-28(26)39)25-14-23(53-34(25)35(46)47)16-45(30-6-4-3-5-29(30)40)37(48)52-33-19-43-11-9-21(33)10-12-43/h3-8,13-14,17-18,20-21,24,33,36H,9-12,15-16,19H2,1-2H3,(H,46,47)/t24-,33-/m0/s1.

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

5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl]thiophene-2-carboxylic acid has a molecular weight of 794.68 g/mol, XLogP of 8.53, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118116454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).