[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate

C40H38Cl2F3N3O8S — CID 90192507

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate (PubChem CID 90192507) has the molecular formula C40H38Cl2F3N3O8S and a molecular weight of 848.72 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate
• PubChem CID: 90192507
• Molecular Formula: C40H38Cl2F3N3O8S
• Molecular Weight: 848.72 g/mol
• Exact Mass: 847.17
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate
• SMILES: O=C(O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1cccc(S(=O)(=O)NC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)c1
• InChI: InChI=1S/C40H38Cl2F3N3O8S/c41-30-19-46-20-31(42)29(30)18-34(25-10-11-33(56-40(44)45)35(17-25)53-22-23-8-9-23)54-38(49)26-4-3-5-27(16-26)57(51,52)47-37(28-6-1-2-7-32(28)43)39(50)55-36-21-48-14-12-24(36)13-15-48/h1-7,10-11,16-17,19-20,23-24,34,36-37,40,47H,8-9,12-15,18,21-22H2/t34-,36-,37?/m0/s1
• InChIKey: PSIRCCFTIITFGI-MTJYQENUSA-N
• XLogP: 7.72
• TPSA: 133.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.72
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate (CID 90192507) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate is O=C(O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1cccc(S(=O)(=O)NC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)c1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate?

The InChIKey is PSIRCCFTIITFGI-MTJYQENUSA-N. The full InChI is InChI=1S/C40H38Cl2F3N3O8S/c41-30-19-46-20-31(42)29(30)18-34(25-10-11-33(56-40(44)45)35(17-25)53-22-23-8-9-23)54-38(49)26-4-3-5-27(16-26)57(51,52)47-37(28-6-1-2-7-32(28)43)39(50)55-36-21-48-14-12-24(36)13-15-48/h1-7,10-11,16-17,19-20,23-24,34,36-37,40,47H,8-9,12-15,18,21-22H2/t34-,36-,37?/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate has a molecular weight of 848.72 g/mol, XLogP of 7.72, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate is sourced from PubChem (CID 90192507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).