5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid

C39H39Cl2F3N3O7S+ — CID 118116878

About 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid

5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid (PubChem CID 118116878) has the molecular formula C39H39Cl2F3N3O7S+ and a molecular weight of 821.72 g/mol. Its IUPAC name is 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid
• PubChem CID: 118116878
• Molecular Formula: C39H39Cl2F3N3O7S+
• Molecular Weight: 821.72 g/mol
• Exact Mass: 820.18
• IUPAC Name: 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)c1sc(CNC(C(=O)O[C@H]2CN3CCC2CC3)c2cccc(F)c2)cc1[C@@H](Cc1c(Cl)c[n+](O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C39H38Cl2F3N3O7S/c40-30-17-47(51)18-31(41)29(30)15-27(23-6-7-32(54-39(43)44)33(13-23)52-20-21-4-5-21)28-14-26(55-36(28)37(48)49)16-45-35(24-2-1-3-25(42)12-24)38(50)53-34-19-46-10-8-22(34)9-11-46/h1-3,6-7,12-14,17-18,21-22,27,34-35,39,45H,4-5,8-11,15-16,19-20H2,(H-,48,49,51)/p+1/t27-,34-,35?/m0/s1
• InChIKey: VVTAKRPARIZWPV-FXJLJNILSA-O
• XLogP: 7.65
• TPSA: 121.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.72
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid (CID 118116878) is 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid is O=C(O)c1sc(CNC(C(=O)O[C@H]2CN3CCC2CC3)c2cccc(F)c2)cc1[C@@H](Cc1c(Cl)c[n+](O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.

What is the InChIKey of 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid?

The InChIKey is VVTAKRPARIZWPV-FXJLJNILSA-O. The full InChI is InChI=1S/C39H38Cl2F3N3O7S/c40-30-17-47(51)18-31(41)29(30)15-27(23-6-7-32(54-39(43)44)33(13-23)52-20-21-4-5-21)28-14-26(55-36(28)37(48)49)16-45-35(24-2-1-3-25(42)12-24)38(50)53-34-19-46-10-8-22(34)9-11-46/h1-3,6-7,12-14,17-18,21-22,27,34-35,39,45H,4-5,8-11,15-16,19-20H2,(H-,48,49,51)/p+1/t27-,34-,35?/m0/s1.

What are the key properties of 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid?

5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid has a molecular weight of 821.72 g/mol, XLogP of 7.65, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118116878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).