[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-2-oxo-1H-pyridin-4-yl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate

C41H40Cl2F3N3O7 — CID 134280229

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-2-oxo-1H-pyridin-4-yl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-2-oxo-1H-pyridin-4-yl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate (PubChem CID 134280229) has the molecular formula C41H40Cl2F3N3O7 and a molecular weight of 814.69 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-2-oxo-1H-pyridin-4-yl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-2-oxo-1H-pyridin-4-yl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
• PubChem CID: 134280229
• Molecular Formula: C41H40Cl2F3N3O7
• Molecular Weight: 814.69 g/mol
• Exact Mass: 813.22
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-2-oxo-1H-pyridin-4-yl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
• SMILES: O=C(OC(Cc1c(Cl)c[nH]c(=O)c1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1cccc(CNC(C(=O)O[C@H]2CN3CCC2CC3)c2ccc(F)cc2)c1
• InChI: InChI=1S/C41H40Cl2F3N3O7/c42-31-20-48-38(50)36(43)30(31)18-33(27-8-11-32(56-41(45)46)34(17-27)53-22-23-4-5-23)54-39(51)28-3-1-2-24(16-28)19-47-37(26-6-9-29(44)10-7-26)40(52)55-35-21-49-14-12-25(35)13-15-49/h1-3,6-11,16-17,20,23,25,33,35,37,41,47H,4-5,12-15,18-19,21-22H2,(H,48,50)/t33?,35-,37?/m0/s1
• InChIKey: KOUHUPKKKPAGSO-OCSOCYDSSA-N
• XLogP: 7.82
• TPSA: 119.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.69
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-2-oxo-1H-pyridin-4-yl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate (CID 134280229) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-2-oxo-1H-pyridin-4-yl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate.

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

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-2-oxo-1H-pyridin-4-yl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate is O=C(OC(Cc1c(Cl)c[nH]c(=O)c1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1cccc(CNC(C(=O)O[C@H]2CN3CCC2CC3)c2ccc(F)cc2)c1.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-2-oxo-1H-pyridin-4-yl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate?

The InChIKey is KOUHUPKKKPAGSO-OCSOCYDSSA-N. The full InChI is InChI=1S/C41H40Cl2F3N3O7/c42-31-20-48-38(50)36(43)30(31)18-33(27-8-11-32(56-41(45)46)34(17-27)53-22-23-4-5-23)54-39(51)28-3-1-2-24(16-28)19-47-37(26-6-9-29(44)10-7-26)40(52)55-35-21-49-14-12-25(35)13-15-49/h1-3,6-11,16-17,20,23,25,33,35,37,41,47H,4-5,12-15,18-19,21-22H2,(H,48,50)/t33?,35-,37?/m0/s1.

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

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-2-oxo-1H-pyridin-4-yl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate has a molecular weight of 814.69 g/mol, XLogP of 7.82, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-2-oxo-1H-pyridin-4-yl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate is sourced from PubChem (CID 134280229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).