2-(5-bromo-2-fluorophenyl)-N-[[2,3-difluoro-5-[(2Z,4Z)-2-hydroxy-4-methylhepta-2,4-dien-3-yl]phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate

C38H41BrF7N3O5 — CID 171825599

About 2-(5-bromo-2-fluorophenyl)-N-[[2,3-difluoro-5-[(2Z,4Z)-2-hydroxy-4-methylhepta-2,4-dien-3-yl]phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate

2-(5-bromo-2-fluorophenyl)-N-[[2,3-difluoro-5-[(2Z,4Z)-2-hydroxy-4-methylhepta-2,4-dien-3-yl]phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate (PubChem CID 171825599) has the molecular formula C38H41BrF7N3O5 and a molecular weight of 832.65 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-N-[[2,3-difluoro-5-[(2Z,4Z)-2-hydroxy-4-methylhepta-2,4-dien-3-yl]phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate.

Molecular Properties

• Compound Name: 2-(5-bromo-2-fluorophenyl)-N-[[2,3-difluoro-5-[(2Z,4Z)-2-hydroxy-4-methylhepta-2,4-dien-3-yl]phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate
• PubChem CID: 171825599
• Molecular Formula: C38H41BrF7N3O5
• Molecular Weight: 832.65 g/mol
• Exact Mass: 831.21
• IUPAC Name: 2-(5-bromo-2-fluorophenyl)-N-[[2,3-difluoro-5-[(2Z,4Z)-2-hydroxy-4-methylhepta-2,4-dien-3-yl]phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate
• SMILES: CC/C=C(C)\C(=C(/C)O)c1cc(F)c(F)c(CNC(=O)C(c2cc(Br)ccc2F)n2cc(CCN3CC(F)C3)c(C(F)(F)F)cc2=O)c1.CCOC(C)=O
• InChI: InChI=1S/C34H33BrF7N3O3.C4H8O2/c1-4-5-18(2)30(19(3)46)21-10-22(31(39)28(38)11-21)14-43-33(48)32(25-12-23(35)6-7-27(25)37)45-15-20(8-9-44-16-24(36)17-44)26(13-29(45)47)34(40,41)42;1-3-6-4(2)5/h5-7,10-13,15,24,32,46H,4,8-9,14,16-17H2,1-3H3,(H,43,48);3H2,1-2H3/b18-5-,30-19-
• InChIKey: BYIGZOGAQDLNIZ-JZJQOFLWSA-N
• XLogP: 8.36
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.65
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-N-[[2,3-difluoro-5-[(2Z,4Z)-2-hydroxy-4-methylhepta-2,4-dien-3-yl]phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate?

The IUPAC name of 2-(5-bromo-2-fluorophenyl)-N-[[2,3-difluoro-5-[(2Z,4Z)-2-hydroxy-4-methylhepta-2,4-dien-3-yl]phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate (CID 171825599) is 2-(5-bromo-2-fluorophenyl)-N-[[2,3-difluoro-5-[(2Z,4Z)-2-hydroxy-4-methylhepta-2,4-dien-3-yl]phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate.

What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-N-[[2,3-difluoro-5-[(2Z,4Z)-2-hydroxy-4-methylhepta-2,4-dien-3-yl]phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate?

The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-N-[[2,3-difluoro-5-[(2Z,4Z)-2-hydroxy-4-methylhepta-2,4-dien-3-yl]phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate is CC/C=C(C)\C(=C(/C)O)c1cc(F)c(F)c(CNC(=O)C(c2cc(Br)ccc2F)n2cc(CCN3CC(F)C3)c(C(F)(F)F)cc2=O)c1.CCOC(C)=O.

What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-N-[[2,3-difluoro-5-[(2Z,4Z)-2-hydroxy-4-methylhepta-2,4-dien-3-yl]phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate?

The InChIKey is BYIGZOGAQDLNIZ-JZJQOFLWSA-N. The full InChI is InChI=1S/C34H33BrF7N3O3.C4H8O2/c1-4-5-18(2)30(19(3)46)21-10-22(31(39)28(38)11-21)14-43-33(48)32(25-12-23(35)6-7-27(25)37)45-15-20(8-9-44-16-24(36)17-44)26(13-29(45)47)34(40,41)42;1-3-6-4(2)5/h5-7,10-13,15,24,32,46H,4,8-9,14,16-17H2,1-3H3,(H,43,48);3H2,1-2H3/b18-5-,30-19-;.

What are the key properties of 2-(5-bromo-2-fluorophenyl)-N-[[2,3-difluoro-5-[(2Z,4Z)-2-hydroxy-4-methylhepta-2,4-dien-3-yl]phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate?

2-(5-bromo-2-fluorophenyl)-N-[[2,3-difluoro-5-[(2Z,4Z)-2-hydroxy-4-methylhepta-2,4-dien-3-yl]phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate has a molecular weight of 832.65 g/mol, XLogP of 8.36, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-2-fluorophenyl)-N-[[2,3-difluoro-5-[(2Z,4Z)-2-hydroxy-4-methylhepta-2,4-dien-3-yl]phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate is sourced from PubChem (CID 171825599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).