(2R)-N-(1-cyanocyclopropyl)-3-[(1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide

C21H20F4N4O4S — CID 11857889

About (2R)-N-(1-cyanocyclopropyl)-3-[(1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide

(2R)-N-(1-cyanocyclopropyl)-3-[(1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide (PubChem CID 11857889) has the molecular formula C21H20F4N4O4S and a molecular weight of 500.47 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-[(1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(1-cyanocyclopropyl)-3-[(1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide
• PubChem CID: 11857889
• Molecular Formula: C21H20F4N4O4S
• Molecular Weight: 500.47 g/mol
• Exact Mass: 500.11
• IUPAC Name: (2R)-N-(1-cyanocyclopropyl)-3-[(1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide
• SMILES: N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2cccc[n+]2[O-])N[C@H](c2ccccc2F)C(F)(F)F)CC1
• InChI: InChI=1S/C21H20F4N4O4S/c22-16-7-2-1-6-15(16)18(21(23,24)25)27-17(19(30)28-20(13-26)8-9-20)12-34(32,33)11-14-5-3-4-10-29(14)31/h1-7,10,17-18,27H,8-9,11-12H2,(H,28,30)/t17-,18+/m0/s1
• InChIKey: BKYMWQUEKXBVKL-ZWKOTPCHSA-N
• XLogP: 1.81
• TPSA: 126.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-[(1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide (CID 11857889) is (2R)-N-(1-cyanocyclopropyl)-3-[(1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide.

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

The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-[(1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide is N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2cccc[n+]2[O-])N[C@H](c2ccccc2F)C(F)(F)F)CC1.

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

The InChIKey is BKYMWQUEKXBVKL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H20F4N4O4S/c22-16-7-2-1-6-15(16)18(21(23,24)25)27-17(19(30)28-20(13-26)8-9-20)12-34(32,33)11-14-5-3-4-10-29(14)31/h1-7,10,17-18,27H,8-9,11-12H2,(H,28,30)/t17-,18+/m0/s1.

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

(2R)-N-(1-cyanocyclopropyl)-3-[(1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 500.47 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(1-cyanocyclopropyl)-3-[(1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 11857889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).