[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate;formic acid

C41H42Cl2F3N3O9 — CID 90186934

About [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate;formic acid

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate;formic acid (PubChem CID 90186934) has the molecular formula C41H42Cl2F3N3O9 and a molecular weight of 848.70 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate;formic acid.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate;formic acid
• PubChem CID: 90186934
• Molecular Formula: C41H42Cl2F3N3O9
• Molecular Weight: 848.70 g/mol
• Exact Mass: 847.23
• IUPAC Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate;formic acid
• SMILES: CC(C)Oc1cc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2cccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)c2)ccc1OC(F)F.O=CO
• InChI: InChI=1S/C40H40Cl2F3N3O7.CH2O2/c1-23(2)52-35-17-26(10-11-33(35)55-40(44)45)34(18-29-30(41)20-48(51)21-31(29)42)53-38(49)27-7-5-6-24(16-27)19-46-37(28-8-3-4-9-32(28)43)39(50)54-36-22-47-14-12-25(36)13-15-47;2-1-3/h3-11,16-17,20-21,23,25,34,36-37,40,46H,12-15,18-19,22H2,1-2H3;1H,(H,2,3)/t34-,36-,37?;/m0./s1
• InChIKey: DNAUKTOKQKHTFJ-MZMRBNNZSA-N
• XLogP: 7.46
• TPSA: 150.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.70
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate;formic acid?

The IUPAC name of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate;formic acid (CID 90186934) is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate;formic acid.

What is the SMILES notation for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate;formic acid?

The canonical SMILES for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate;formic acid is CC(C)Oc1cc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2cccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)c2)ccc1OC(F)F.O=CO.

What is the InChIKey of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate;formic acid?

The InChIKey is DNAUKTOKQKHTFJ-MZMRBNNZSA-N. The full InChI is InChI=1S/C40H40Cl2F3N3O7.CH2O2/c1-23(2)52-35-17-26(10-11-33(35)55-40(44)45)34(18-29-30(41)20-48(51)21-31(29)42)53-38(49)27-7-5-6-24(16-27)19-46-37(28-8-3-4-9-32(28)43)39(50)54-36-22-47-14-12-25(36)13-15-47;2-1-3/h3-11,16-17,20-21,23,25,34,36-37,40,46H,12-15,18-19,22H2,1-2H3;1H,(H,2,3)/t34-,36-,37?;/m0./s1.

What are the key properties of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate;formic acid?

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate;formic acid has a molecular weight of 848.70 g/mol, XLogP of 7.46, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate;formic acid is sourced from PubChem (CID 90186934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).