[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[methylsulfonyl(2-pyrrolidin-1-ylethyl)amino]benzoate

C33H37Cl2F2N3O7S — CID 90194481

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[methylsulfonyl(2-pyrrolidin-1-ylethyl)amino]benzoate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[methylsulfonyl(2-pyrrolidin-1-ylethyl)amino]benzoate (PubChem CID 90194481) has the molecular formula C33H37Cl2F2N3O7S and a molecular weight of 728.64 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[methylsulfonyl(2-pyrrolidin-1-ylethyl)amino]benzoate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[methylsulfonyl(2-pyrrolidin-1-ylethyl)amino]benzoate
• PubChem CID: 90194481
• Molecular Formula: C33H37Cl2F2N3O7S
• Molecular Weight: 728.64 g/mol
• Exact Mass: 727.17
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[methylsulfonyl(2-pyrrolidin-1-ylethyl)amino]benzoate
• SMILES: COc1ccc(C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1N(CCN1CCCC1)S(C)(=O)=O
• InChI: InChI=1S/C33H37Cl2F2N3O7S/c1-44-28-9-8-23(15-27(28)40(48(2,42)43)14-13-39-11-3-4-12-39)32(41)46-30(17-24-25(34)18-38-19-26(24)35)22-7-10-29(47-33(36)37)31(16-22)45-20-21-5-6-21/h7-10,15-16,18-19,21,30,33H,3-6,11-14,17,20H2,1-2H3/t30-/m0/s1
• InChIKey: PPROGTMOSZNKGO-PMERELPUSA-N
• XLogP: 6.79
• TPSA: 107.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.64
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[methylsulfonyl(2-pyrrolidin-1-ylethyl)amino]benzoate (CID 90194481) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[methylsulfonyl(2-pyrrolidin-1-ylethyl)amino]benzoate.

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

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[methylsulfonyl(2-pyrrolidin-1-ylethyl)amino]benzoate is COc1ccc(C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1N(CCN1CCCC1)S(C)(=O)=O.

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

The InChIKey is PPROGTMOSZNKGO-PMERELPUSA-N. The full InChI is InChI=1S/C33H37Cl2F2N3O7S/c1-44-28-9-8-23(15-27(28)40(48(2,42)43)14-13-39-11-3-4-12-39)32(41)46-30(17-24-25(34)18-38-19-26(24)35)22-7-10-29(47-33(36)37)31(16-22)45-20-21-5-6-21/h7-10,15-16,18-19,21,30,33H,3-6,11-14,17,20H2,1-2H3/t30-/m0/s1.

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[methylsulfonyl(2-pyrrolidin-1-ylethyl)amino]benzoate has a molecular weight of 728.64 g/mol, XLogP of 6.79, 16 rotatable bonds, 0 hydrogen bond donors, and 9 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-methoxy-3-[methylsulfonyl(2-pyrrolidin-1-ylethyl)amino]benzoate is sourced from PubChem (CID 90194481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).