[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]methyl]-4-(2-morpholin-4-ylethoxy)benzoate

C38H45Cl2F2N3O10S — CID 175012367

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]methyl]-4-(2-morpholin-4-ylethoxy)benzoate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]methyl]-4-(2-morpholin-4-ylethoxy)benzoate (PubChem CID 175012367) has the molecular formula C38H45Cl2F2N3O10S and a molecular weight of 844.76 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]methyl]-4-(2-morpholin-4-ylethoxy)benzoate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]methyl]-4-(2-morpholin-4-ylethoxy)benzoate
• PubChem CID: 175012367
• Molecular Formula: C38H45Cl2F2N3O10S
• Molecular Weight: 844.76 g/mol
• Exact Mass: 843.22
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]methyl]-4-(2-morpholin-4-ylethoxy)benzoate
• SMILES: CC(C)(C)OC(=O)N(Cc1cc(C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccc1OCCN1CCOCC1)S(C)(=O)=O
• InChI: InChI=1S/C38H45Cl2F2N3O10S/c1-38(2,3)55-37(47)45(56(4,48)49)22-27-17-26(8-9-31(27)51-16-13-44-11-14-50-15-12-44)35(46)53-33(19-28-29(39)20-43-21-30(28)40)25-7-10-32(54-36(41)42)34(18-25)52-23-24-5-6-24/h7-10,17-18,20-21,24,33,36H,5-6,11-16,19,22-23H2,1-4H3
• InChIKey: WZGPIIOVKRQLQB-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 143.03 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.76
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]methyl]-4-(2-morpholin-4-ylethoxy)benzoate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]methyl]-4-(2-morpholin-4-ylethoxy)benzoate (CID 175012367) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]methyl]-4-(2-morpholin-4-ylethoxy)benzoate.

What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]methyl]-4-(2-morpholin-4-ylethoxy)benzoate?

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]methyl]-4-(2-morpholin-4-ylethoxy)benzoate is CC(C)(C)OC(=O)N(Cc1cc(C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccc1OCCN1CCOCC1)S(C)(=O)=O.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]methyl]-4-(2-morpholin-4-ylethoxy)benzoate?

The InChIKey is WZGPIIOVKRQLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45Cl2F2N3O10S/c1-38(2,3)55-37(47)45(56(4,48)49)22-27-17-26(8-9-31(27)51-16-13-44-11-14-50-15-12-44)35(46)53-33(19-28-29(39)20-43-21-30(28)40)25-7-10-32(54-36(41)42)34(18-25)52-23-24-5-6-24/h7-10,17-18,20-21,24,33,36H,5-6,11-16,19,22-23H2,1-4H3.

What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]methyl]-4-(2-morpholin-4-ylethoxy)benzoate?

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]methyl]-4-(2-morpholin-4-ylethoxy)benzoate has a molecular weight of 844.76 g/mol, XLogP of 7.33, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]methyl]-4-(2-morpholin-4-ylethoxy)benzoate is sourced from PubChem (CID 175012367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).