ethyl (3S)-3-[[2-(5-bromo-3-chloro-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate

C38H35BrClF6N3O5 — CID 171825536

About ethyl (3S)-3-[[2-(5-bromo-3-chloro-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate

ethyl (3S)-3-[[2-(5-bromo-3-chloro-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate (PubChem CID 171825536) has the molecular formula C38H35BrClF6N3O5 and a molecular weight of 843.06 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-(5-bromo-3-chloro-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[[2-(5-bromo-3-chloro-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate
• PubChem CID: 171825536
• Molecular Formula: C38H35BrClF6N3O5
• Molecular Weight: 843.06 g/mol
• Exact Mass: 841.14
• IUPAC Name: ethyl (3S)-3-[[2-(5-bromo-3-chloro-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)C(c1cc(Br)cc(Cl)c1F)n1cc(CCN2CC(F)C2)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)cccc2O)cc(C)c1F
• InChI: InChI=1S/C38H35BrClF6N3O5/c1-4-54-32(52)15-29(25-11-22(10-20(3)34(25)42)33-19(2)6-5-7-30(33)50)47-37(53)36(26-12-23(39)13-28(40)35(26)43)49-16-21(8-9-48-17-24(41)18-48)27(14-31(49)51)38(44,45)46/h5-7,10-14,16,24,29,36,50H,4,8-9,15,17-18H2,1-3H3,(H,47,53)/t29-,36?/m0/s1
• InChIKey: WTWJLYQCWDLEFZ-FIMWSPJOSA-N
• XLogP: 8.15
• 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	843.06
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[2-(5-bromo-3-chloro-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate?

The IUPAC name of ethyl (3S)-3-[[2-(5-bromo-3-chloro-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate (CID 171825536) is ethyl (3S)-3-[[2-(5-bromo-3-chloro-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate.

What is the SMILES notation for ethyl (3S)-3-[[2-(5-bromo-3-chloro-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate?

The canonical SMILES for ethyl (3S)-3-[[2-(5-bromo-3-chloro-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate is CCOC(=O)C[C@H](NC(=O)C(c1cc(Br)cc(Cl)c1F)n1cc(CCN2CC(F)C2)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)cccc2O)cc(C)c1F.

What is the InChIKey of ethyl (3S)-3-[[2-(5-bromo-3-chloro-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate?

The InChIKey is WTWJLYQCWDLEFZ-FIMWSPJOSA-N. The full InChI is InChI=1S/C38H35BrClF6N3O5/c1-4-54-32(52)15-29(25-11-22(10-20(3)34(25)42)33-19(2)6-5-7-30(33)50)47-37(53)36(26-12-23(39)13-28(40)35(26)43)49-16-21(8-9-48-17-24(41)18-48)27(14-31(49)51)38(44,45)46/h5-7,10-14,16,24,29,36,50H,4,8-9,15,17-18H2,1-3H3,(H,47,53)/t29-,36?/m0/s1.

What are the key properties of ethyl (3S)-3-[[2-(5-bromo-3-chloro-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate?

ethyl (3S)-3-[[2-(5-bromo-3-chloro-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate has a molecular weight of 843.06 g/mol, XLogP of 8.15, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[[2-(5-bromo-3-chloro-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate is sourced from PubChem (CID 171825536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).