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

C24H24F5N5O5 — CID 174242002

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

N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 174242002) has the molecular formula C24H24F5N5O5 and a molecular weight of 557.48 g/mol. Its IUPAC name is N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

• Compound Name: N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
• PubChem CID: 174242002
• Molecular Formula: C24H24F5N5O5
• Molecular Weight: 557.48 g/mol
• Exact Mass: 557.17
• IUPAC Name: N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
• SMILES: CC(NC(=O)C(F)(F)F)C(=O)N(C)C(CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cc(F)cc(F)c1NC2=O
• InChI: InChI=1S/C24H24F5N5O5/c1-11(31-22(38)24(27,28)29)19(35)33(2)16(5-12-3-4-12)20(36)34-10-23(8-14(34)9-30)21(37)32-18-15(26)6-13(25)7-17(18)39-23/h6-7,11-12,14,16H,3-5,8,10H2,1-2H3,(H,31,38)(H,32,37)/t11?,14-,16?,23+/m0/s1
• InChIKey: NPQJTDPMQQJSJQ-MHNDOXFASA-N
• XLogP: 1.85
• TPSA: 131.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.48
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 174242002) is N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

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

The canonical SMILES for N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is CC(NC(=O)C(F)(F)F)C(=O)N(C)C(CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cc(F)cc(F)c1NC2=O.

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

The InChIKey is NPQJTDPMQQJSJQ-MHNDOXFASA-N. The full InChI is InChI=1S/C24H24F5N5O5/c1-11(31-22(38)24(27,28)29)19(35)33(2)16(5-12-3-4-12)20(36)34-10-23(8-14(34)9-30)21(37)32-18-15(26)6-13(25)7-17(18)39-23/h6-7,11-12,14,16H,3-5,8,10H2,1-2H3,(H,31,38)(H,32,37)/t11?,14-,16?,23+/m0/s1.

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

N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 557.48 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 174242002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).