[(2S)-2-[[(E,2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate

C23H26F3N3O4 — CID 67774425

About [(2S)-2-[[(E,2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate

[(2S)-2-[[(E,2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67774425) has the molecular formula C23H26F3N3O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is [(2S)-2-[[(E,2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2S)-2-[[(E,2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 67774425
• Molecular Formula: C23H26F3N3O4
• Molecular Weight: 465.47 g/mol
• Exact Mass: 465.19
• IUPAC Name: [(2S)-2-[[(E,2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
• SMILES: O=C(N[C@H](/C=C/C(=O)N1CCc2ccccc21)CC1CCC1)[C@@H]1CCN1OC(=O)C(F)(F)F
• InChI: InChI=1S/C23H26F3N3O4/c24-23(25,26)22(32)33-29-13-11-19(29)21(31)27-17(14-15-4-3-5-15)8-9-20(30)28-12-10-16-6-1-2-7-18(16)28/h1-2,6-9,15,17,19H,3-5,10-14H2,(H,27,31)/b9-8+/t17-,19+/m1/s1
• InChIKey: KGARWNYIBWBCAD-DLBUCANVSA-N
• XLogP: 2.90
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.47
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(E,2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(2S)-2-[[(E,2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate (CID 67774425) is [(2S)-2-[[(E,2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(2S)-2-[[(E,2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(2S)-2-[[(E,2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate is O=C(N[C@H](/C=C/C(=O)N1CCc2ccccc21)CC1CCC1)[C@@H]1CCN1OC(=O)C(F)(F)F.

What is the InChIKey of [(2S)-2-[[(E,2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is KGARWNYIBWBCAD-DLBUCANVSA-N. The full InChI is InChI=1S/C23H26F3N3O4/c24-23(25,26)22(32)33-29-13-11-19(29)21(31)27-17(14-15-4-3-5-15)8-9-20(30)28-12-10-16-6-1-2-7-18(16)28/h1-2,6-9,15,17,19H,3-5,10-14H2,(H,27,31)/b9-8+/t17-,19+/m1/s1.

What are the key properties of [(2S)-2-[[(E,2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate?

[(2S)-2-[[(E,2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 465.47 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(E,2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67774425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).