[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethoxy]amino]phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate

C37H36Cl2F5N3O10 — CID 90186488

About [2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethoxy]amino]phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate

[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethoxy]amino]phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 90186488) has the molecular formula C37H36Cl2F5N3O10 and a molecular weight of 848.60 g/mol. Its IUPAC name is [2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethoxy]amino]phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethoxy]amino]phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 90186488
• Molecular Formula: C37H36Cl2F5N3O10
• Molecular Weight: 848.60 g/mol
• Exact Mass: 847.17
• IUPAC Name: [2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethoxy]amino]phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: O=C(CONc1cccc(C(OC(=O)C(F)(F)F)C(=O)O[C@H]2CN3CCC2CC3)c1)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C37H36Cl2F5N3O10/c38-26-15-47(51)16-27(39)25(26)14-29(22-6-7-28(56-36(40)41)30(13-22)52-18-20-4-5-20)54-32(48)19-53-45-24-3-1-2-23(12-24)33(57-35(50)37(42,43)44)34(49)55-31-17-46-10-8-21(31)9-11-46/h1-3,6-7,12-13,15-16,20-21,29,31,33,36,45H,4-5,8-11,14,17-19H2/t29-,31-,33?/m0/s1
• InChIKey: MAAMMSWBRKUCDN-OQUWCLTGSA-N
• XLogP: 6.67
• TPSA: 148.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.60
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethoxy]amino]phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethoxy]amino]phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 90186488) is [2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethoxy]amino]phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethoxy]amino]phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethoxy]amino]phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate is O=C(CONc1cccc(C(OC(=O)C(F)(F)F)C(=O)O[C@H]2CN3CCC2CC3)c1)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.

What is the InChIKey of [2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethoxy]amino]phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is MAAMMSWBRKUCDN-OQUWCLTGSA-N. The full InChI is InChI=1S/C37H36Cl2F5N3O10/c38-26-15-47(51)16-27(39)25(26)14-29(22-6-7-28(56-36(40)41)30(13-22)52-18-20-4-5-20)54-32(48)19-53-45-24-3-1-2-23(12-24)33(57-35(50)37(42,43)44)34(49)55-31-17-46-10-8-21(31)9-11-46/h1-3,6-7,12-13,15-16,20-21,29,31,33,36,45H,4-5,8-11,14,17-19H2/t29-,31-,33?/m0/s1.

What are the key properties of [2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethoxy]amino]phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate?

[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethoxy]amino]phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 848.60 g/mol, XLogP of 6.67, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethoxy]amino]phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90186488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).