N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)-N-methyl-2-oxoacetamide

C27H27FN4O4 — CID 165112208

IUPACN-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)-N-methyl-2-oxoacetamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H27FN4O4/c1-16(2)12-22(31(3)25(35)23(33)17-8-10-18(28)11-9-17)24(34)32-15-27(13-19(32)14-29)20-6-4-5-7-21(20)30-26(27)36/h4-11,16,19,22H,12-13,15H2,1-3H3,(H,30,36)/t19-,22-,27-/m0/s1
InChIKeyVRWVDKGCYRAKQD-JNMBUGSCSA-N
MW490.54 g/mol
LogP2.90
Rot. Bonds6

About N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)-N-methyl-2-oxoacetamide

N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)-N-methyl-2-oxoacetamide (PubChem CID 165112208) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)-N-methyl-2-oxoacetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)-N-methyl-2-oxoacetamide
PubChem CID165112208
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC NameN-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)-N-methyl-2-oxoacetamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H27FN4O4/c1-16(2)12-22(31(3)25(35)23(33)17-8-10-18(28)11-9-17)24(34)32-15-27(13-19(32)14-29)20-6-4-5-7-21(20)30-26(27)36/h4-11,16,19,22H,12-13,15H2,1-3H3,(H,30,36)/t19-,22-,27-/m0/s1
InChIKeyVRWVDKGCYRAKQD-JNMBUGSCSA-N
XLogP2.90
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)-N-methyl-2-oxoacetamide?
The IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)-N-methyl-2-oxoacetamide (CID 165112208) is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)-N-methyl-2-oxoacetamide.
What is the SMILES notation for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)-N-methyl-2-oxoacetamide?
The canonical SMILES for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)-N-methyl-2-oxoacetamide is CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)-N-methyl-2-oxoacetamide?
The InChIKey is VRWVDKGCYRAKQD-JNMBUGSCSA-N. The full InChI is InChI=1S/C27H27FN4O4/c1-16(2)12-22(31(3)25(35)23(33)17-8-10-18(28)11-9-17)24(34)32-15-27(13-19(32)14-29)20-6-4-5-7-21(20)30-26(27)36/h4-11,16,19,22H,12-13,15H2,1-3H3,(H,30,36)/t19-,22-,27-/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-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)-N-methyl-2-oxoacetamide?
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)-N-methyl-2-oxoacetamide has a molecular weight of 490.54 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)-N-methyl-2-oxoacetamide is sourced from PubChem (CID 165112208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).