ethyl (3S)-3-[[2-(5-bromo-2-chlorophenyl)-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

C38H36BrClF5N3O5 — CID 171825711

IUPACethyl (3S)-3-[[2-(5-bromo-2-chlorophenyl)-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
SMILESCCOC(=O)C[C@H](NC(=O)C(c1cc(Br)ccc1Cl)n1cc(CCN2CC(F)C2)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)cccc2O)cc(C)c1F
InChIInChI=1S/C38H36BrClF5N3O5/c1-4-53-33(51)16-30(27-13-23(12-21(3)35(27)42)34-20(2)6-5-7-31(34)49)46-37(52)36(26-14-24(39)8-9-29(26)40)48-17-22(10-11-47-18-25(41)19-47)28(15-32(48)50)38(43,44)45/h5-9,12-15,17,25,30,36,49H,4,10-11,16,18-19H2,1-3H3,(H,46,52)/t30-,36?/m0/s1
InChIKeyVYIWFLNAHJYDBS-GYSVSWRBSA-N
MW825.07 g/mol
LogP8.01
Rot. Bonds12

About ethyl (3S)-3-[[2-(5-bromo-2-chlorophenyl)-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-2-chlorophenyl)-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 171825711) has the molecular formula C38H36BrClF5N3O5 and a molecular weight of 825.07 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-(5-bromo-2-chlorophenyl)-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 Nameethyl (3S)-3-[[2-(5-bromo-2-chlorophenyl)-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 CID171825711
Molecular FormulaC38H36BrClF5N3O5
Molecular Weight825.07 g/mol
Exact Mass823.14
IUPAC Nameethyl (3S)-3-[[2-(5-bromo-2-chlorophenyl)-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
SMILESCCOC(=O)C[C@H](NC(=O)C(c1cc(Br)ccc1Cl)n1cc(CCN2CC(F)C2)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)cccc2O)cc(C)c1F
InChIInChI=1S/C38H36BrClF5N3O5/c1-4-53-33(51)16-30(27-13-23(12-21(3)35(27)42)34-20(2)6-5-7-31(34)49)46-37(52)36(26-14-24(39)8-9-29(26)40)48-17-22(10-11-47-18-25(41)19-47)28(15-32(48)50)38(43,44)45/h5-9,12-15,17,25,30,36,49H,4,10-11,16,18-19H2,1-3H3,(H,46,52)/t30-,36?/m0/s1
InChIKeyVYIWFLNAHJYDBS-GYSVSWRBSA-N
XLogP8.01
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.07
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-3-[[2-(5-bromo-2-chlorophenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[2-(5-bromo-2-chlorophenyl)-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-2-chlorophenyl)-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 171825711) is ethyl (3S)-3-[[2-(5-bromo-2-chlorophenyl)-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-2-chlorophenyl)-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-2-chlorophenyl)-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)ccc1Cl)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-2-chlorophenyl)-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 VYIWFLNAHJYDBS-GYSVSWRBSA-N. The full InChI is InChI=1S/C38H36BrClF5N3O5/c1-4-53-33(51)16-30(27-13-23(12-21(3)35(27)42)34-20(2)6-5-7-31(34)49)46-37(52)36(26-14-24(39)8-9-29(26)40)48-17-22(10-11-47-18-25(41)19-47)28(15-32(48)50)38(43,44)45/h5-9,12-15,17,25,30,36,49H,4,10-11,16,18-19H2,1-3H3,(H,46,52)/t30-,36?/m0/s1.
What are the key properties of ethyl (3S)-3-[[2-(5-bromo-2-chlorophenyl)-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-2-chlorophenyl)-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 825.07 g/mol, XLogP of 8.01, 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-2-chlorophenyl)-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 171825711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).