(2R)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methyl-3-(2,4,5-trifluorophenyl)propanamide

C31H34F3N5O4 — CID 164885541

IUPAC(2R)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methyl-3-(2,4,5-trifluorophenyl)propanamide
SMILESCC(=O)N[C@H](Cc1cc(F)c(F)cc1F)C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C31H34F3N5O4/c1-17(40)36-25(11-18-10-22(33)23(34)12-21(18)32)27(41)38(5)26(14-30(2,3)4)28(42)39-16-31(13-19(39)15-35)20-8-6-7-9-24(20)37-29(31)43/h6-10,12,19,25-26H,11,13-14,16H2,1-5H3,(H,36,40)(H,37,43)/t19-,25+,26-,31-/m0/s1
InChIKeyVQWRRVCHRQWJKP-GRHDMDTGSA-N
MW597.64 g/mol
LogP3.43
Rot. Bonds7

About (2R)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methyl-3-(2,4,5-trifluorophenyl)propanamide

(2R)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methyl-3-(2,4,5-trifluorophenyl)propanamide (PubChem CID 164885541) has the molecular formula C31H34F3N5O4 and a molecular weight of 597.64 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methyl-3-(2,4,5-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methyl-3-(2,4,5-trifluorophenyl)propanamide
PubChem CID164885541
Molecular FormulaC31H34F3N5O4
Molecular Weight597.64 g/mol
Exact Mass597.26
IUPAC Name(2R)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methyl-3-(2,4,5-trifluorophenyl)propanamide
SMILESCC(=O)N[C@H](Cc1cc(F)c(F)cc1F)C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C31H34F3N5O4/c1-17(40)36-25(11-18-10-22(33)23(34)12-21(18)32)27(41)38(5)26(14-30(2,3)4)28(42)39-16-31(13-19(39)15-35)20-8-6-7-9-24(20)37-29(31)43/h6-10,12,19,25-26H,11,13-14,16H2,1-5H3,(H,36,40)(H,37,43)/t19-,25+,26-,31-/m0/s1
InChIKeyVQWRRVCHRQWJKP-GRHDMDTGSA-N
XLogP3.43
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.64
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2R)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methyl-3-(2,4,5-trifluorophenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methyl-3-(2,4,5-trifluorophenyl)propanamide?
The IUPAC name of (2R)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methyl-3-(2,4,5-trifluorophenyl)propanamide (CID 164885541) is (2R)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methyl-3-(2,4,5-trifluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methyl-3-(2,4,5-trifluorophenyl)propanamide?
The canonical SMILES for (2R)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methyl-3-(2,4,5-trifluorophenyl)propanamide is CC(=O)N[C@H](Cc1cc(F)c(F)cc1F)C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.
What is the InChIKey of (2R)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methyl-3-(2,4,5-trifluorophenyl)propanamide?
The InChIKey is VQWRRVCHRQWJKP-GRHDMDTGSA-N. The full InChI is InChI=1S/C31H34F3N5O4/c1-17(40)36-25(11-18-10-22(33)23(34)12-21(18)32)27(41)38(5)26(14-30(2,3)4)28(42)39-16-31(13-19(39)15-35)20-8-6-7-9-24(20)37-29(31)43/h6-10,12,19,25-26H,11,13-14,16H2,1-5H3,(H,36,40)(H,37,43)/t19-,25+,26-,31-/m0/s1.
What are the key properties of (2R)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methyl-3-(2,4,5-trifluorophenyl)propanamide?
(2R)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methyl-3-(2,4,5-trifluorophenyl)propanamide has a molecular weight of 597.64 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methyl-3-(2,4,5-trifluorophenyl)propanamide is sourced from PubChem (CID 164885541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).