[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxycyclohexa-1,3-dien-1-yl]ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate

C36H36Cl2F3N3O6S — CID 163973318

About [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxycyclohexa-1,3-dien-1-yl]ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxycyclohexa-1,3-dien-1-yl]ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate (PubChem CID 163973318) has the molecular formula C36H36Cl2F3N3O6S and a molecular weight of 766.67 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxycyclohexa-1,3-dien-1-yl]ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxycyclohexa-1,3-dien-1-yl]ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate
• PubChem CID: 163973318
• Molecular Formula: C36H36Cl2F3N3O6S
• Molecular Weight: 766.67 g/mol
• Exact Mass: 765.17
• IUPAC Name: [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxycyclohexa-1,3-dien-1-yl]ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate
• SMILES: CCOC1=C(OC(F)F)CCC([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)s2)=C1
• InChI: InChI=1S/C36H36Cl2F3N3O6S/c1-2-47-31-15-22(7-9-29(31)49-35(40)41)30(16-24-25(37)17-42-18-26(24)38)48-34(45)33-10-8-23(51-33)19-44(28-6-4-3-5-27(28)39)36(46)50-32-20-43-13-11-21(32)12-14-43/h3-6,8,10,15,17-18,21,30,32,35H,2,7,9,11-14,16,19-20H2,1H3/t30-,32-/m0/s1
• InChIKey: SRXONAHVBDCVLQ-CDZUIXILSA-N
• XLogP: 8.80
• TPSA: 90.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.67
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxycyclohexa-1,3-dien-1-yl]ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate?

The IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxycyclohexa-1,3-dien-1-yl]ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate (CID 163973318) is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxycyclohexa-1,3-dien-1-yl]ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate.

What is the SMILES notation for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxycyclohexa-1,3-dien-1-yl]ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate?

The canonical SMILES for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxycyclohexa-1,3-dien-1-yl]ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate is CCOC1=C(OC(F)F)CCC([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)s2)=C1.

What is the InChIKey of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxycyclohexa-1,3-dien-1-yl]ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate?

The InChIKey is SRXONAHVBDCVLQ-CDZUIXILSA-N. The full InChI is InChI=1S/C36H36Cl2F3N3O6S/c1-2-47-31-15-22(7-9-29(31)49-35(40)41)30(16-24-25(37)17-42-18-26(24)38)48-34(45)33-10-8-23(51-33)19-44(28-6-4-3-5-27(28)39)36(46)50-32-20-43-13-11-21(32)12-14-43/h3-6,8,10,15,17-18,21,30,32,35H,2,7,9,11-14,16,19-20H2,1H3/t30-,32-/m0/s1.

What are the key properties of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxycyclohexa-1,3-dien-1-yl]ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate?

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxycyclohexa-1,3-dien-1-yl]ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate has a molecular weight of 766.67 g/mol, XLogP of 8.80, 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-[4-(difluoromethoxy)-3-ethoxycyclohexa-1,3-dien-1-yl]ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 163973318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).