[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2-(difluoromethoxy)anilino]methyl]benzoate

C38H35Cl2F2N3O7 — CID 162570960

IUPAC[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2-(difluoromethoxy)anilino]methyl]benzoate
SMILESCOc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@]34CN5CCC3C4C5)c3ccccc3OC(F)F)cc2)cc1OC
InChIInChI=1S/C38H35Cl2F2N3O7/c1-48-32-12-11-24(15-34(32)49-2)33(16-25-28(39)17-43-18-29(25)40)50-35(46)23-9-7-22(8-10-23)19-45(30-5-3-4-6-31(30)51-36(41)42)37(47)52-38-21-44-14-13-26(38)27(38)20-44/h3-12,15,17-18,26-27,33,36H,13-14,16,19-21H2,1-2H3/t26?,27?,33-,38+/m0/s1
InChIKeyMWCJXMGKIUDIBB-PTTWVAQWSA-N
MW754.61 g/mol
LogP8.00
Rot. Bonds13

About [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2-(difluoromethoxy)anilino]methyl]benzoate

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2-(difluoromethoxy)anilino]methyl]benzoate (PubChem CID 162570960) has the molecular formula C38H35Cl2F2N3O7 and a molecular weight of 754.61 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2-(difluoromethoxy)anilino]methyl]benzoate.

Molecular Properties

Compound Name[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2-(difluoromethoxy)anilino]methyl]benzoate
PubChem CID162570960
Molecular FormulaC38H35Cl2F2N3O7
Molecular Weight754.61 g/mol
Exact Mass753.18
IUPAC Name[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2-(difluoromethoxy)anilino]methyl]benzoate
SMILESCOc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@]34CN5CCC3C4C5)c3ccccc3OC(F)F)cc2)cc1OC
InChIInChI=1S/C38H35Cl2F2N3O7/c1-48-32-12-11-24(15-34(32)49-2)33(16-25-28(39)17-43-18-29(25)40)50-35(46)23-9-7-22(8-10-23)19-45(30-5-3-4-6-31(30)51-36(41)42)37(47)52-38-21-44-14-13-26(38)27(38)20-44/h3-12,15,17-18,26-27,33,36H,13-14,16,19-21H2,1-2H3/t26?,27?,33-,38+/m0/s1
InChIKeyMWCJXMGKIUDIBB-PTTWVAQWSA-N
XLogP8.00
TPSA99.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.61
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2-(difluoromethoxy)anilino]methyl]benzoate with MolForge

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Related Compounds

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl-(5-fluoro-3-pyridinyl)amino]methyl]benzoate
CID 144638596
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-cyano-5-hydroxyanilino]methyl]benzoate
CID 144971192
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-(trifluoromethyl)anilino]methyl]benzoate
CID 144638619
[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-(difluoromethoxy)anilino]methyl]benzoate
CID 75204209
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate
CID 90193399
[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-(trideuteriomethoxy)phenyl]ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-methoxyanilino]methyl]benzoate
CID 75203086
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-difluoroanilino]methyl]benzoate
CID 134257603
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-dihydroxyanilino]methyl]benzoate
CID 129174231
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate hydroxide
CID 162340718
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoro-6-hydroxyanilino]methyl]benzoate
CID 90193561
[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate
CID 134257572
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate
CID 90193412

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2-(difluoromethoxy)anilino]methyl]benzoate?
The IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2-(difluoromethoxy)anilino]methyl]benzoate (CID 162570960) is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2-(difluoromethoxy)anilino]methyl]benzoate.
What is the SMILES notation for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2-(difluoromethoxy)anilino]methyl]benzoate?
The canonical SMILES for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2-(difluoromethoxy)anilino]methyl]benzoate is COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@]34CN5CCC3C4C5)c3ccccc3OC(F)F)cc2)cc1OC.
What is the InChIKey of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2-(difluoromethoxy)anilino]methyl]benzoate?
The InChIKey is MWCJXMGKIUDIBB-PTTWVAQWSA-N. The full InChI is InChI=1S/C38H35Cl2F2N3O7/c1-48-32-12-11-24(15-34(32)49-2)33(16-25-28(39)17-43-18-29(25)40)50-35(46)23-9-7-22(8-10-23)19-45(30-5-3-4-6-31(30)51-36(41)42)37(47)52-38-21-44-14-13-26(38)27(38)20-44/h3-12,15,17-18,26-27,33,36H,13-14,16,19-21H2,1-2H3/t26?,27?,33-,38+/m0/s1.
What are the key properties of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2-(difluoromethoxy)anilino]methyl]benzoate?
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2-(difluoromethoxy)anilino]methyl]benzoate has a molecular weight of 754.61 g/mol, XLogP of 8.00, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2-(difluoromethoxy)anilino]methyl]benzoate is sourced from PubChem (CID 162570960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).