[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] (3Z)-3-ethenylhexa-3,5-dienoate

C36H37ClF2N8O3 — CID 158027352

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] (3Z)-3-ethenylhexa-3,5-dienoate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] (3Z)-3-ethenylhexa-3,5-dienoate (PubChem CID 158027352) has the molecular formula C36H37ClF2N8O3 and a molecular weight of 703.19 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] (3Z)-3-ethenylhexa-3,5-dienoate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] (3Z)-3-ethenylhexa-3,5-dienoate
• PubChem CID: 158027352
• Molecular Formula: C36H37ClF2N8O3
• Molecular Weight: 703.19 g/mol
• Exact Mass: 702.26
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] (3Z)-3-ethenylhexa-3,5-dienoate
• SMILES: C=C/C=C(\C=C)CC(=O)OC[C@H](c1ccc(Cl)c(-c2ncn[nH]2)c1)N1C(=O)[C@@](CC(C)(C)C)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N
• InChI: InChI=1S/C36H37ClF2N8O3/c1-6-8-22(7-2)15-30(48)50-19-29(24-11-14-28(37)27(16-24)31-41-21-42-45-31)47-32(49)36(44-34(47)40,20-35(3,4)5)26-12-9-23(10-13-26)25-17-43-46(18-25)33(38)39/h6-14,16-18,21,29,33H,1-2,15,19-20H2,3-5H3,(H2,40,44)(H,41,42,45)/b22-8+/t29-,36-/m1/s1
• InChIKey: FGTJQQMYOLHKPT-YPAWEFLISA-N
• XLogP: 7.15
• TPSA: 144.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.19
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] (3Z)-3-ethenylhexa-3,5-dienoate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] (3Z)-3-ethenylhexa-3,5-dienoate (CID 158027352) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] (3Z)-3-ethenylhexa-3,5-dienoate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] (3Z)-3-ethenylhexa-3,5-dienoate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] (3Z)-3-ethenylhexa-3,5-dienoate is C=C/C=C(\C=C)CC(=O)OC[C@H](c1ccc(Cl)c(-c2ncn[nH]2)c1)N1C(=O)[C@@](CC(C)(C)C)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] (3Z)-3-ethenylhexa-3,5-dienoate?

The InChIKey is FGTJQQMYOLHKPT-YPAWEFLISA-N. The full InChI is InChI=1S/C36H37ClF2N8O3/c1-6-8-22(7-2)15-30(48)50-19-29(24-11-14-28(37)27(16-24)31-41-21-42-45-31)47-32(49)36(44-34(47)40,20-35(3,4)5)26-12-9-23(10-13-26)25-17-43-46(18-25)33(38)39/h6-14,16-18,21,29,33H,1-2,15,19-20H2,3-5H3,(H2,40,44)(H,41,42,45)/b22-8+/t29-,36-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] (3Z)-3-ethenylhexa-3,5-dienoate?

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] (3Z)-3-ethenylhexa-3,5-dienoate has a molecular weight of 703.19 g/mol, XLogP of 7.15, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] (3Z)-3-ethenylhexa-3,5-dienoate is sourced from PubChem (CID 158027352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).