2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]prop-2-enamide

C22H27F4N3O3 — CID 171486436

About 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]prop-2-enamide

2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]prop-2-enamide (PubChem CID 171486436) has the molecular formula C22H27F4N3O3 and a molecular weight of 457.47 g/mol. Its IUPAC name is 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]prop-2-enamide
• PubChem CID: 171486436
• Molecular Formula: C22H27F4N3O3
• Molecular Weight: 457.47 g/mol
• Exact Mass: 457.20
• IUPAC Name: 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]prop-2-enamide
• SMILES: COCc1cc(NC(=O)C(N)=C(C2CC2)C2CC2)c(F)cc1[C@H](C)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C22H27F4N3O3/c1-11(20(30)28-10-22(24,25)26)15-8-16(23)17(7-14(15)9-32-2)29-21(31)19(27)18(12-3-4-12)13-5-6-13/h7-8,11-13H,3-6,9-10,27H2,1-2H3,(H,28,30)(H,29,31)/t11-/m0/s1
• InChIKey: RLKKVEGCSKKZEC-NSHDSACASA-N
• XLogP: 3.73
• TPSA: 93.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.47
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]prop-2-enamide?

The IUPAC name of 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]prop-2-enamide (CID 171486436) is 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]prop-2-enamide.

What is the SMILES notation for 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]prop-2-enamide?

The canonical SMILES for 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]prop-2-enamide is COCc1cc(NC(=O)C(N)=C(C2CC2)C2CC2)c(F)cc1[C@H](C)C(=O)NCC(F)(F)F.

What is the InChIKey of 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]prop-2-enamide?

The InChIKey is RLKKVEGCSKKZEC-NSHDSACASA-N. The full InChI is InChI=1S/C22H27F4N3O3/c1-11(20(30)28-10-22(24,25)26)15-8-16(23)17(7-14(15)9-32-2)29-21(31)19(27)18(12-3-4-12)13-5-6-13/h7-8,11-13H,3-6,9-10,27H2,1-2H3,(H,28,30)(H,29,31)/t11-/m0/s1.

What are the key properties of 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]prop-2-enamide?

2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]prop-2-enamide has a molecular weight of 457.47 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 171486436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).