(2R)-N-(1-cyanocyclopropyl)-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

C22H24F4N4O5S — CID 66972858

About (2R)-N-(1-cyanocyclopropyl)-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

(2R)-N-(1-cyanocyclopropyl)-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (PubChem CID 66972858) has the molecular formula C22H24F4N4O5S and a molecular weight of 532.52 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(1-cyanocyclopropyl)-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
• PubChem CID: 66972858
• Molecular Formula: C22H24F4N4O5S
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.14
• IUPAC Name: (2R)-N-(1-cyanocyclopropyl)-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
• SMILES: CCN1C(=O)CC(CS(=O)(=O)C[C@H](N[C@@H](c2ccc(F)cc2)C(F)(F)F)C(=O)NC2(C#N)CC2)C1=O
• InChI: InChI=1S/C22H24F4N4O5S/c1-2-30-17(31)9-14(20(30)33)10-36(34,35)11-16(19(32)29-21(12-27)7-8-21)28-18(22(24,25)26)13-3-5-15(23)6-4-13/h3-6,14,16,18,28H,2,7-11H2,1H3,(H,29,32)/t14?,16-,18-/m0/s1
• InChIKey: CBVICNBKBAPYHB-CMTKHDEESA-N
• XLogP: 1.37
• TPSA: 136.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?

The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (CID 66972858) is (2R)-N-(1-cyanocyclopropyl)-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?

The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is CCN1C(=O)CC(CS(=O)(=O)C[C@H](N[C@@H](c2ccc(F)cc2)C(F)(F)F)C(=O)NC2(C#N)CC2)C1=O.

What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?

The InChIKey is CBVICNBKBAPYHB-CMTKHDEESA-N. The full InChI is InChI=1S/C22H24F4N4O5S/c1-2-30-17(31)9-14(20(30)33)10-36(34,35)11-16(19(32)29-21(12-27)7-8-21)28-18(22(24,25)26)13-3-5-15(23)6-4-13/h3-6,14,16,18,28H,2,7-11H2,1H3,(H,29,32)/t14?,16-,18-/m0/s1.

What are the key properties of (2R)-N-(1-cyanocyclopropyl)-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?

(2R)-N-(1-cyanocyclopropyl)-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 532.52 g/mol, XLogP of 1.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(1-cyanocyclopropyl)-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 66972858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).