[2-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl] acetate

C33H40F4N4O6 — CID 144716474

About [2-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl] acetate

[2-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl] acetate (PubChem CID 144716474) has the molecular formula C33H40F4N4O6 and a molecular weight of 664.70 g/mol. Its IUPAC name is [2-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl] acetate
• PubChem CID: 144716474
• Molecular Formula: C33H40F4N4O6
• Molecular Weight: 664.70 g/mol
• Exact Mass: 664.29
• IUPAC Name: [2-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl] acetate
• SMILES: COCOc1cc(F)cc(Cn2cc(-c3cc(F)ccc3F)nc2C(N(CC2CNCC2F)C(=O)COC(C)=O)C(C)(C)CCO)c1
• InChI: InChI=1S/C33H40F4N4O6/c1-20(43)46-18-30(44)41(16-22-13-38-14-28(22)37)31(33(2,3)7-8-42)32-39-29(26-12-23(34)5-6-27(26)36)17-40(32)15-21-9-24(35)11-25(10-21)47-19-45-4/h5-6,9-12,17,22,28,31,38,42H,7-8,13-16,18-19H2,1-4H3
• InChIKey: OSBZLWLBRRBMAZ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 115.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.70
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl] acetate?

The IUPAC name of [2-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl] acetate (CID 144716474) is [2-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl] acetate?

The canonical SMILES for [2-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl] acetate is COCOc1cc(F)cc(Cn2cc(-c3cc(F)ccc3F)nc2C(N(CC2CNCC2F)C(=O)COC(C)=O)C(C)(C)CCO)c1.

What is the InChIKey of [2-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl] acetate?

The InChIKey is OSBZLWLBRRBMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F4N4O6/c1-20(43)46-18-30(44)41(16-22-13-38-14-28(22)37)31(33(2,3)7-8-42)32-39-29(26-12-23(34)5-6-27(26)36)17-40(32)15-21-9-24(35)11-25(10-21)47-19-45-4/h5-6,9-12,17,22,28,31,38,42H,7-8,13-16,18-19H2,1-4H3.

What are the key properties of [2-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl] acetate?

[2-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl] acetate has a molecular weight of 664.70 g/mol, XLogP of 4.40, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 144716474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).