N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]prop-2-enamide

C25H26F5N5O6 — CID 174241928

About N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]prop-2-enamide

N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]prop-2-enamide (PubChem CID 174241928) has the molecular formula C25H26F5N5O6 and a molecular weight of 587.50 g/mol. Its IUPAC name is N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]prop-2-enamide
• PubChem CID: 174241928
• Molecular Formula: C25H26F5N5O6
• Molecular Weight: 587.50 g/mol
• Exact Mass: 587.18
• IUPAC Name: N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]prop-2-enamide
• SMILES: C=C(NC(=O)C(F)(F)F)C(=O)N(C)[C@@H](COC(C)(C)C)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cc(F)cc(F)c1NC2=O
• InChI: InChI=1S/C25H26F5N5O6/c1-12(32-22(39)25(28,29)30)19(36)34(5)16(10-40-23(2,3)4)20(37)35-11-24(8-14(35)9-31)21(38)33-18-15(27)6-13(26)7-17(18)41-24/h6-7,14,16H,1,8,10-11H2,2-5H3,(H,32,39)(H,33,38)/t14-,16-,24+/m0/s1
• InChIKey: NIEWORVSJOGXLV-FMTLSIPGSA-N
• XLogP: 1.99
• TPSA: 141.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.50
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]prop-2-enamide?

The IUPAC name of N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]prop-2-enamide (CID 174241928) is N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]prop-2-enamide.

What is the SMILES notation for N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]prop-2-enamide?

The canonical SMILES for N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]prop-2-enamide is C=C(NC(=O)C(F)(F)F)C(=O)N(C)[C@@H](COC(C)(C)C)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cc(F)cc(F)c1NC2=O.

What is the InChIKey of N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]prop-2-enamide?

The InChIKey is NIEWORVSJOGXLV-FMTLSIPGSA-N. The full InChI is InChI=1S/C25H26F5N5O6/c1-12(32-22(39)25(28,29)30)19(36)34(5)16(10-40-23(2,3)4)20(37)35-11-24(8-14(35)9-31)21(38)33-18-15(27)6-13(26)7-17(18)41-24/h6-7,14,16H,1,8,10-11H2,2-5H3,(H,32,39)(H,33,38)/t14-,16-,24+/m0/s1.

What are the key properties of N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]prop-2-enamide?

N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]prop-2-enamide has a molecular weight of 587.50 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]prop-2-enamide is sourced from PubChem (CID 174241928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).