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-methylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C44H51F6N5O8 — CID 171825824

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-methylpyrazol-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-methylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 171825824) has the molecular formula C44H51F6N5O8 and a molecular weight of 891.91 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-methylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: 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-methylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 171825824
• Molecular Formula: C44H51F6N5O8
• Molecular Weight: 891.91 g/mol
• Exact Mass: 891.36
• IUPAC Name: 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-methylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)OC(C)(C)C)c1cc(-c2cn(C)nc2Oc2ccc(F)c(C(C(=O)OC(C)(C)C)n3cc(CCN4CC(F)C4)c(C(F)(F)F)cc3=O)c2)cc(C)c1F
• InChI: InChI=1S/C44H51F6N5O8/c1-10-60-36(57)19-34(51-41(59)63-43(6,7)8)30-16-26(15-24(2)37(30)47)31-23-53(9)52-39(31)61-28-11-12-33(46)29(17-28)38(40(58)62-42(3,4)5)55-20-25(13-14-54-21-27(45)22-54)32(18-35(55)56)44(48,49)50/h11-12,15-18,20,23,27,34,38H,10,13-14,19,21-22H2,1-9H3,(H,51,59)/t34-,38?/m0/s1
• InChIKey: JZUHQQHCRVRQIC-OEEKEXDXSA-N
• XLogP: 8.29
• TPSA: 143.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.91
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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-methylpyrazol-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-methylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 171825824) 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-methylpyrazol-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-methylpyrazol-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-methylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)C[C@H](NC(=O)OC(C)(C)C)c1cc(-c2cn(C)nc2Oc2ccc(F)c(C(C(=O)OC(C)(C)C)n3cc(CCN4CC(F)C4)c(C(F)(F)F)cc3=O)c2)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-methylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is JZUHQQHCRVRQIC-OEEKEXDXSA-N. The full InChI is InChI=1S/C44H51F6N5O8/c1-10-60-36(57)19-34(51-41(59)63-43(6,7)8)30-16-26(15-24(2)37(30)47)31-23-53(9)52-39(31)61-28-11-12-33(46)29(17-28)38(40(58)62-42(3,4)5)55-20-25(13-14-54-21-27(45)22-54)32(18-35(55)56)44(48,49)50/h11-12,15-18,20,23,27,34,38H,10,13-14,19,21-22H2,1-9H3,(H,51,59)/t34-,38?/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-methylpyrazol-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-methylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 891.91 g/mol, XLogP of 8.29, 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-methylpyrazol-4-yl]-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 171825824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).