(2S)-2-ethyl-4,4-difluoro-1-[4-oxo-4-[3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile

C25H22F5N3O3 — CID 158172540

About (2S)-2-ethyl-4,4-difluoro-1-[4-oxo-4-[3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile

(2S)-2-ethyl-4,4-difluoro-1-[4-oxo-4-[3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile (PubChem CID 158172540) has the molecular formula C25H22F5N3O3 and a molecular weight of 507.46 g/mol. Its IUPAC name is (2S)-2-ethyl-4,4-difluoro-1-[4-oxo-4-[3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S)-2-ethyl-4,4-difluoro-1-[4-oxo-4-[3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile
• PubChem CID: 158172540
• Molecular Formula: C25H22F5N3O3
• Molecular Weight: 507.46 g/mol
• Exact Mass: 507.16
• IUPAC Name: (2S)-2-ethyl-4,4-difluoro-1-[4-oxo-4-[3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile
• SMILES: CC[C@@]1(C#N)CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1/C=C/c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C25H22F5N3O3/c1-2-23(15-31)14-24(26,27)16-33(23)22(35)10-9-21(34)20-11-12-32-13-18(20)6-3-17-4-7-19(8-5-17)36-25(28,29)30/h3-8,11-13H,2,9-10,14,16H2,1H3/b6-3+/t23-/m0/s1
• InChIKey: FXPZTSZYVCZIQM-DLMBFZKISA-N
• XLogP: 5.65
• TPSA: 83.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.46
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-4,4-difluoro-1-[4-oxo-4-[3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile?

The IUPAC name of (2S)-2-ethyl-4,4-difluoro-1-[4-oxo-4-[3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile (CID 158172540) is (2S)-2-ethyl-4,4-difluoro-1-[4-oxo-4-[3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile.

What is the SMILES notation for (2S)-2-ethyl-4,4-difluoro-1-[4-oxo-4-[3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for (2S)-2-ethyl-4,4-difluoro-1-[4-oxo-4-[3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile is CC[C@@]1(C#N)CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1/C=C/c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of (2S)-2-ethyl-4,4-difluoro-1-[4-oxo-4-[3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile?

The InChIKey is FXPZTSZYVCZIQM-DLMBFZKISA-N. The full InChI is InChI=1S/C25H22F5N3O3/c1-2-23(15-31)14-24(26,27)16-33(23)22(35)10-9-21(34)20-11-12-32-13-18(20)6-3-17-4-7-19(8-5-17)36-25(28,29)30/h3-8,11-13H,2,9-10,14,16H2,1H3/b6-3+/t23-/m0/s1.

What are the key properties of (2S)-2-ethyl-4,4-difluoro-1-[4-oxo-4-[3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile?

(2S)-2-ethyl-4,4-difluoro-1-[4-oxo-4-[3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 507.46 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-ethyl-4,4-difluoro-1-[4-oxo-4-[3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 158172540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).