[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]thiophene-2-carboxylate hydroxide

C37H38Cl2F2N4O7S — CID 158046548

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]thiophene-2-carboxylate hydroxide

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]thiophene-2-carboxylate hydroxide (PubChem CID 158046548) has the molecular formula C37H38Cl2F2N4O7S and a molecular weight of 791.70 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]thiophene-2-carboxylate hydroxide.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]thiophene-2-carboxylate hydroxide
• PubChem CID: 158046548
• Molecular Formula: C37H38Cl2F2N4O7S
• Molecular Weight: 791.70 g/mol
• Exact Mass: 790.18
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]thiophene-2-carboxylate hydroxide
• SMILES: O=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2cccnc2)s1.[OH-]
• InChI: InChI=1S/C37H36Cl2F2N4O6S.H2O/c38-28-17-43-18-29(39)27(28)15-31(24-5-7-30(50-36(40)41)32(14-24)48-21-22-3-4-22)49-35(46)34-8-6-26(52-34)19-45(25-2-1-11-42-16-25)37(47)51-33-20-44-12-9-23(33)10-13-44;/h1-2,5-8,11,14,16-18,22-23,31,33,36H,3-4,9-10,12-13,15,19-21H2;1H2/t31-,33-;/m0./s1
• InChIKey: JSFHGXSVVWRFIU-XTTKYSSWSA-N
• XLogP: 7.86
• TPSA: 134.57 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.70
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]thiophene-2-carboxylate hydroxide?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]thiophene-2-carboxylate hydroxide (CID 158046548) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]thiophene-2-carboxylate hydroxide.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]thiophene-2-carboxylate hydroxide?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]thiophene-2-carboxylate hydroxide is O=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2cccnc2)s1.[OH-].

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]thiophene-2-carboxylate hydroxide?

The InChIKey is JSFHGXSVVWRFIU-XTTKYSSWSA-N. The full InChI is InChI=1S/C37H36Cl2F2N4O6S.H2O/c38-28-17-43-18-29(39)27(28)15-31(24-5-7-30(50-36(40)41)32(14-24)48-21-22-3-4-22)49-35(46)34-8-6-26(52-34)19-45(25-2-1-11-42-16-25)37(47)51-33-20-44-12-9-23(33)10-13-44;/h1-2,5-8,11,14,16-18,22-23,31,33,36H,3-4,9-10,12-13,15,19-21H2;1H2/t31-,33-;/m0./s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]thiophene-2-carboxylate hydroxide?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]thiophene-2-carboxylate hydroxide has a molecular weight of 791.70 g/mol, XLogP of 7.86, 14 rotatable bonds, 0 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-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]thiophene-2-carboxylate hydroxide is sourced from PubChem (CID 158046548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).