[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate

C34H38Cl2F2N4O8S — CID 90186849

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate (PubChem CID 90186849) has the molecular formula C34H38Cl2F2N4O8S and a molecular weight of 771.67 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
• PubChem CID: 90186849
• Molecular Formula: C34H38Cl2F2N4O8S
• Molecular Weight: 771.67 g/mol
• Exact Mass: 770.18
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
• SMILES: COc1ccc(C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1N(CC(=O)N1CCN(C)CC1)S(C)(=O)=O
• InChI: InChI=1S/C34H38Cl2F2N4O8S/c1-40-10-12-41(13-11-40)32(43)19-42(51(3,45)46)27-14-23(7-8-28(27)47-2)33(44)49-30(16-24-25(35)17-39-18-26(24)36)22-6-9-29(50-34(37)38)31(15-22)48-20-21-4-5-21/h6-9,14-15,17-18,21,30,34H,4-5,10-13,16,19-20H2,1-3H3/t30-/m0/s1
• InChIKey: VRFMYXGHBRUMJF-PMERELPUSA-N
• XLogP: 5.47
• TPSA: 127.81 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.67
LogP ≤ 5	5.47
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-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate (CID 90186849) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate is COc1ccc(C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1N(CC(=O)N1CCN(C)CC1)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-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate?

The InChIKey is VRFMYXGHBRUMJF-PMERELPUSA-N. The full InChI is InChI=1S/C34H38Cl2F2N4O8S/c1-40-10-12-41(13-11-40)32(43)19-42(51(3,45)46)27-14-23(7-8-28(27)47-2)33(44)49-30(16-24-25(35)17-39-18-26(24)36)22-6-9-29(50-34(37)38)31(15-22)48-20-21-4-5-21/h6-9,14-15,17-18,21,30,34H,4-5,10-13,16,19-20H2,1-3H3/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-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate has a molecular weight of 771.67 g/mol, XLogP of 5.47, 15 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-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate is sourced from PubChem (CID 90186849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).