ethyl (3S)-3-[2-fluoro-5-[3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]-1,5-dimethylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C45H53F6N5O8 — CID 171825710

IUPACethyl (3S)-3-[2-fluoro-5-[3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]-1,5-dimethylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)OC(C)(C)C)c1cc(-c2c(Oc3ccc(F)c(C(C(=O)OC(C)(C)C)n4cc(CCN5CC(F)C5)c(C(F)(F)F)cc4=O)c3)nn(C)c2C)cc(C)c1F
InChIInChI=1S/C45H53F6N5O8/c1-11-61-36(58)20-34(52-42(60)64-44(7,8)9)31-17-27(16-24(2)38(31)48)37-25(3)54(10)53-40(37)62-29-12-13-33(47)30(18-29)39(41(59)63-43(4,5)6)56-21-26(14-15-55-22-28(46)23-55)32(19-35(56)57)45(49,50)51/h12-13,16-19,21,28,34,39H,11,14-15,20,22-23H2,1-10H3,(H,52,60)/t34-,39?/m0/s1
InChIKeyXVIOHEYKELGSID-PFADGEOKSA-N
MW905.93 g/mol
LogP8.60
Rot. Bonds14

About ethyl (3S)-3-[2-fluoro-5-[3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]-1,5-dimethylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (3S)-3-[2-fluoro-5-[3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]-1,5-dimethylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 171825710) has the molecular formula C45H53F6N5O8 and a molecular weight of 905.93 g/mol. Its IUPAC name is ethyl (3S)-3-[2-fluoro-5-[3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]-1,5-dimethylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[2-fluoro-5-[3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]-1,5-dimethylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID171825710
Molecular FormulaC45H53F6N5O8
Molecular Weight905.93 g/mol
Exact Mass905.38
IUPAC Nameethyl (3S)-3-[2-fluoro-5-[3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]-1,5-dimethylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)OC(C)(C)C)c1cc(-c2c(Oc3ccc(F)c(C(C(=O)OC(C)(C)C)n4cc(CCN5CC(F)C5)c(C(F)(F)F)cc4=O)c3)nn(C)c2C)cc(C)c1F
InChIInChI=1S/C45H53F6N5O8/c1-11-61-36(58)20-34(52-42(60)64-44(7,8)9)31-17-27(16-24(2)38(31)48)37-25(3)54(10)53-40(37)62-29-12-13-33(47)30(18-29)39(41(59)63-43(4,5)6)56-21-26(14-15-55-22-28(46)23-55)32(19-35(56)57)45(49,50)51/h12-13,16-19,21,28,34,39H,11,14-15,20,22-23H2,1-10H3,(H,52,60)/t34-,39?/m0/s1
InChIKeyXVIOHEYKELGSID-PFADGEOKSA-N
XLogP8.60
TPSA143.22 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.93
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl (3S)-3-[2-fluoro-5-[3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]-1,5-dimethylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2-fluoro-5-[3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]-1,5-dimethylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (3S)-3-[2-fluoro-5-[3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]-1,5-dimethylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 171825710) is ethyl (3S)-3-[2-fluoro-5-[3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]-1,5-dimethylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (3S)-3-[2-fluoro-5-[3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]-1,5-dimethylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (3S)-3-[2-fluoro-5-[3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]-1,5-dimethylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)C[C@H](NC(=O)OC(C)(C)C)c1cc(-c2c(Oc3ccc(F)c(C(C(=O)OC(C)(C)C)n4cc(CCN5CC(F)C5)c(C(F)(F)F)cc4=O)c3)nn(C)c2C)cc(C)c1F.
What is the InChIKey of ethyl (3S)-3-[2-fluoro-5-[3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]-1,5-dimethylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is XVIOHEYKELGSID-PFADGEOKSA-N. The full InChI is InChI=1S/C45H53F6N5O8/c1-11-61-36(58)20-34(52-42(60)64-44(7,8)9)31-17-27(16-24(2)38(31)48)37-25(3)54(10)53-40(37)62-29-12-13-33(47)30(18-29)39(41(59)63-43(4,5)6)56-21-26(14-15-55-22-28(46)23-55)32(19-35(56)57)45(49,50)51/h12-13,16-19,21,28,34,39H,11,14-15,20,22-23H2,1-10H3,(H,52,60)/t34-,39?/m0/s1.
What are the key properties of ethyl (3S)-3-[2-fluoro-5-[3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]-1,5-dimethylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (3S)-3-[2-fluoro-5-[3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]-1,5-dimethylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 905.93 g/mol, XLogP of 8.60, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[2-fluoro-5-[3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]-1,5-dimethylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 171825710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).