[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-3-[2-(oxan-2-yloxy)ethoxy]benzoate

C39H47Cl2F2N3O10S — CID 90187295

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-3-[2-(oxan-2-yloxy)ethoxy]benzoate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-3-[2-(oxan-2-yloxy)ethoxy]benzoate (PubChem CID 90187295) has the molecular formula C39H47Cl2F2N3O10S and a molecular weight of 858.78 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-3-[2-(oxan-2-yloxy)ethoxy]benzoate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-3-[2-(oxan-2-yloxy)ethoxy]benzoate
• PubChem CID: 90187295
• Molecular Formula: C39H47Cl2F2N3O10S
• Molecular Weight: 858.78 g/mol
• Exact Mass: 857.23
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-3-[2-(oxan-2-yloxy)ethoxy]benzoate
• SMILES: CS(=O)(=O)N(CCN1CCOCC1)c1ccc(C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCCOC1CCCCO1
• InChI: InChI=1S/C39H47Cl2F2N3O10S/c1-57(48,49)46(12-11-45-13-16-50-17-14-45)32-9-7-28(21-35(32)51-18-19-53-37-4-2-3-15-52-37)38(47)55-34(22-29-30(40)23-44-24-31(29)41)27-8-10-33(56-39(42)43)36(20-27)54-25-26-5-6-26/h7-10,20-21,23-24,26,34,37,39H,2-6,11-19,22,25H2,1H3/t34-,37?/m0/s1
• InChIKey: QXWSJVOJZQJLIE-ZTPFDXHGSA-N
• XLogP: 6.94
• TPSA: 135.19 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.78
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-3-[2-(oxan-2-yloxy)ethoxy]benzoate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-3-[2-(oxan-2-yloxy)ethoxy]benzoate (CID 90187295) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-3-[2-(oxan-2-yloxy)ethoxy]benzoate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-3-[2-(oxan-2-yloxy)ethoxy]benzoate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-3-[2-(oxan-2-yloxy)ethoxy]benzoate is CS(=O)(=O)N(CCN1CCOCC1)c1ccc(C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCCOC1CCCCO1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-3-[2-(oxan-2-yloxy)ethoxy]benzoate?

The InChIKey is QXWSJVOJZQJLIE-ZTPFDXHGSA-N. The full InChI is InChI=1S/C39H47Cl2F2N3O10S/c1-57(48,49)46(12-11-45-13-16-50-17-14-45)32-9-7-28(21-35(32)51-18-19-53-37-4-2-3-15-52-37)38(47)55-34(22-29-30(40)23-44-24-31(29)41)27-8-10-33(56-39(42)43)36(20-27)54-25-26-5-6-26/h7-10,20-21,23-24,26,34,37,39H,2-6,11-19,22,25H2,1H3/t34-,37?/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-3-[2-(oxan-2-yloxy)ethoxy]benzoate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-3-[2-(oxan-2-yloxy)ethoxy]benzoate has a molecular weight of 858.78 g/mol, XLogP of 6.94, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-3-[2-(oxan-2-yloxy)ethoxy]benzoate is sourced from PubChem (CID 90187295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).