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-methoxyphenyl]ethyl]thiophene-2-carboxylic acid;formic acid

C36H34Cl2F3N3O9S — CID 130473083

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-methoxyphenyl]ethyl]thiophene-2-carboxylic acid;formic 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-methoxyphenyl]ethyl]thiophene-2-carboxylic acid;formic acid (PubChem CID 130473083) has the molecular formula C36H34Cl2F3N3O9S and a molecular weight of 812.65 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-methoxyphenyl]ethyl]thiophene-2-carboxylic acid;formic 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-methoxyphenyl]ethyl]thiophene-2-carboxylic acid;formic acid
• PubChem CID: 130473083
• Molecular Formula: C36H34Cl2F3N3O9S
• Molecular Weight: 812.65 g/mol
• Exact Mass: 811.13
• 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-methoxyphenyl]ethyl]thiophene-2-carboxylic acid;formic acid
• SMILES: COc1cc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2cc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)sc2C(=O)O)ccc1OC(F)F.O=CO
• InChI: InChI=1S/C35H32Cl2F3N3O7S.CH2O2/c1-48-30-12-20(6-7-29(30)49-34(39)40)22(14-24-25(36)16-42(47)17-26(24)37)23-13-21(51-32(23)33(44)45)15-43(28-5-3-2-4-27(28)38)35(46)50-31-18-41-10-8-19(31)9-11-41;2-1-3/h2-7,12-13,16-17,19,22,31,34H,8-11,14-15,18H2,1H3,(H,44,45);1H,(H,2,3)/t22-,31-;/m0./s1
• InChIKey: JFIPVOHUXRJFML-ZKXIHYOGSA-N
• XLogP: 7.45
• TPSA: 152.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.65
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-methoxyphenyl]ethyl]thiophene-2-carboxylic acid;formic 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-methoxyphenyl]ethyl]thiophene-2-carboxylic acid;formic acid (CID 130473083) 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-methoxyphenyl]ethyl]thiophene-2-carboxylic acid;formic 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-methoxyphenyl]ethyl]thiophene-2-carboxylic acid;formic 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-methoxyphenyl]ethyl]thiophene-2-carboxylic acid;formic acid is COc1cc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2cc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)sc2C(=O)O)ccc1OC(F)F.O=CO.

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-methoxyphenyl]ethyl]thiophene-2-carboxylic acid;formic acid?

The InChIKey is JFIPVOHUXRJFML-ZKXIHYOGSA-N. The full InChI is InChI=1S/C35H32Cl2F3N3O7S.CH2O2/c1-48-30-12-20(6-7-29(30)49-34(39)40)22(14-24-25(36)16-42(47)17-26(24)37)23-13-21(51-32(23)33(44)45)15-43(28-5-3-2-4-27(28)38)35(46)50-31-18-41-10-8-19(31)9-11-41;2-1-3/h2-7,12-13,16-17,19,22,31,34H,8-11,14-15,18H2,1H3,(H,44,45);1H,(H,2,3)/t22-,31-;/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-methoxyphenyl]ethyl]thiophene-2-carboxylic acid;formic 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-methoxyphenyl]ethyl]thiophene-2-carboxylic acid;formic acid has a molecular weight of 812.65 g/mol, XLogP of 7.45, 12 rotatable bonds, 2 hydrogen bond donors, and 9 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-methoxyphenyl]ethyl]thiophene-2-carboxylic acid;formic acid is sourced from PubChem (CID 130473083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).