N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-methylpropanamide

C28H38FN5O4 — CID 163373083

About N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-methylpropanamide

N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-methylpropanamide (PubChem CID 163373083) has the molecular formula C28H38FN5O4 and a molecular weight of 527.64 g/mol. Its IUPAC name is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-methylpropanamide
• PubChem CID: 163373083
• Molecular Formula: C28H38FN5O4
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.29
• IUPAC Name: N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-methylpropanamide
• SMILES: C[C@@H]1COC[C@H](C)N1CCC(=O)N(C)[C@@H](CC(C)(C)F)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
• InChI: InChI=1S/C28H38FN5O4/c1-18-15-38-16-19(2)33(18)11-10-24(35)32(5)23(13-27(3,4)29)25(36)34-17-28(12-20(34)14-30)21-8-6-7-9-22(21)31-26(28)37/h6-9,18-20,23H,10-13,15-17H2,1-5H3,(H,31,37)/t18-,19+,20-,23-,28-/m0/s1
• InChIKey: OXNMPMVWMQOIDF-XHYVIVSOSA-N
• XLogP: 2.47
• TPSA: 105.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-methylpropanamide?

The IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-methylpropanamide (CID 163373083) is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-methylpropanamide.

What is the SMILES notation for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-methylpropanamide?

The canonical SMILES for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-methylpropanamide is C[C@@H]1COC[C@H](C)N1CCC(=O)N(C)[C@@H](CC(C)(C)F)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.

What is the InChIKey of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-methylpropanamide?

The InChIKey is OXNMPMVWMQOIDF-XHYVIVSOSA-N. The full InChI is InChI=1S/C28H38FN5O4/c1-18-15-38-16-19(2)33(18)11-10-24(35)32(5)23(13-27(3,4)29)25(36)34-17-28(12-20(34)14-30)21-8-6-7-9-22(21)31-26(28)37/h6-9,18-20,23H,10-13,15-17H2,1-5H3,(H,31,37)/t18-,19+,20-,23-,28-/m0/s1.

What are the key properties of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-methylpropanamide?

N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-methylpropanamide has a molecular weight of 527.64 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-methylpropanamide is sourced from PubChem (CID 163373083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).