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

C34H30BrF5N2O6 — CID 171825699

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

ethyl (3S)-3-[[2-(5-bromo-2-fluorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-4-methoxy-6-methylphenyl)-3-methylphenyl]propanoate (PubChem CID 171825699) has the molecular formula C34H30BrF5N2O6 and a molecular weight of 737.52 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-(5-bromo-2-fluorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-4-methoxy-6-methylphenyl)-3-methylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[[2-(5-bromo-2-fluorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-4-methoxy-6-methylphenyl)-3-methylphenyl]propanoate
• PubChem CID: 171825699
• Molecular Formula: C34H30BrF5N2O6
• Molecular Weight: 737.52 g/mol
• Exact Mass: 736.12
• IUPAC Name: ethyl (3S)-3-[[2-(5-bromo-2-fluorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-4-methoxy-6-methylphenyl)-3-methylphenyl]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)C(c1cc(Br)ccc1F)n1ccc(C(F)(F)F)cc1=O)c1cc(-c2c(C)cc(OC)cc2O)cc(C)c1F
• InChI: InChI=1S/C34H30BrF5N2O6/c1-5-48-29(45)16-26(24-12-19(10-18(3)31(24)37)30-17(2)11-22(47-4)15-27(30)43)41-33(46)32(23-14-21(35)6-7-25(23)36)42-9-8-20(13-28(42)44)34(38,39)40/h6-15,26,32,43H,5,16H2,1-4H3,(H,41,46)/t26-,32?/m0/s1
• InChIKey: YDXYKRLHNYNPSN-RNWYOQHESA-N
• XLogP: 7.31
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.52
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-3-[[2-(5-bromo-2-fluorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-4-methoxy-6-methylphenyl)-3-methylphenyl]propanoate (CID 171825699) is ethyl (3S)-3-[[2-(5-bromo-2-fluorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-4-methoxy-6-methylphenyl)-3-methylphenyl]propanoate.

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

The canonical SMILES for ethyl (3S)-3-[[2-(5-bromo-2-fluorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-4-methoxy-6-methylphenyl)-3-methylphenyl]propanoate is CCOC(=O)C[C@H](NC(=O)C(c1cc(Br)ccc1F)n1ccc(C(F)(F)F)cc1=O)c1cc(-c2c(C)cc(OC)cc2O)cc(C)c1F.

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

The InChIKey is YDXYKRLHNYNPSN-RNWYOQHESA-N. The full InChI is InChI=1S/C34H30BrF5N2O6/c1-5-48-29(45)16-26(24-12-19(10-18(3)31(24)37)30-17(2)11-22(47-4)15-27(30)43)41-33(46)32(23-14-21(35)6-7-25(23)36)42-9-8-20(13-28(42)44)34(38,39)40/h6-15,26,32,43H,5,16H2,1-4H3,(H,41,46)/t26-,32?/m0/s1.

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

ethyl (3S)-3-[[2-(5-bromo-2-fluorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-4-methoxy-6-methylphenyl)-3-methylphenyl]propanoate has a molecular weight of 737.52 g/mol, XLogP of 7.31, 10 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-2-fluorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-4-methoxy-6-methylphenyl)-3-methylphenyl]propanoate is sourced from PubChem (CID 171825699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).