[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate

C37H35Cl2F2N3O6 — CID 90193434

IUPAC[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate
SMILESCOc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2cc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)ccc2F)cc1OC
InChIInChI=1S/C37H35Cl2F2N3O6/c1-47-32-10-8-24(16-34(32)48-2)33(17-25-27(38)18-42-19-28(25)39)49-36(45)26-15-22(7-9-29(26)40)20-44(31-6-4-3-5-30(31)41)37(46)50-35-21-43-13-11-23(35)12-14-43/h3-10,15-16,18-19,23,33,35H,11-14,17,20-21H2,1-2H3/t33-,35-/m0/s1
InChIKeyJHGUNZYEYGORDS-LRHLLKFHSA-N
MW726.60 g/mol
LogP8.06
Rot. Bonds11

About [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate (PubChem CID 90193434) has the molecular formula C37H35Cl2F2N3O6 and a molecular weight of 726.60 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Name[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate
PubChem CID90193434
Molecular FormulaC37H35Cl2F2N3O6
Molecular Weight726.60 g/mol
Exact Mass725.19
IUPAC Name[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate
SMILESCOc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2cc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)ccc2F)cc1OC
InChIInChI=1S/C37H35Cl2F2N3O6/c1-47-32-10-8-24(16-34(32)48-2)33(17-25-27(38)18-42-19-28(25)39)49-36(45)26-15-22(7-9-29(26)40)20-44(31-6-4-3-5-30(31)41)37(46)50-35-21-43-13-11-23(35)12-14-43/h3-10,15-16,18-19,23,33,35H,11-14,17,20-21H2,1-2H3/t33-,35-/m0/s1
InChIKeyJHGUNZYEYGORDS-LRHLLKFHSA-N
XLogP8.06
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.60
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate
CID 134247166
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-5-methylbenzoate
CID 90193435
[(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
[(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-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
[(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] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1H-indazol-7-yl)amino]methyl]benzoate
CID 90193532
[(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate
CID 144638653
[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate
CID 75203966

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate?
The IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate (CID 90193434) is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate.
What is the SMILES notation for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate?
The canonical SMILES for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate is COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2cc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)ccc2F)cc1OC.
What is the InChIKey of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate?
The InChIKey is JHGUNZYEYGORDS-LRHLLKFHSA-N. The full InChI is InChI=1S/C37H35Cl2F2N3O6/c1-47-32-10-8-24(16-34(32)48-2)33(17-25-27(38)18-42-19-28(25)39)49-36(45)26-15-22(7-9-29(26)40)20-44(31-6-4-3-5-30(31)41)37(46)50-35-21-43-13-11-23(35)12-14-43/h3-10,15-16,18-19,23,33,35H,11-14,17,20-21H2,1-2H3/t33-,35-/m0/s1.
What are the key properties of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate?
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate has a molecular weight of 726.60 g/mol, XLogP of 8.06, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate is sourced from PubChem (CID 90193434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).