(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propanamide

C24H30F3N5O4 — CID 167446195

IUPAC(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propanamide
SMILESC[C@H](NC(O)C(F)(F)F)C(=O)N[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C24H30F3N5O4/c1-13(29-21(36)24(25,26)27)18(33)30-17(10-22(2,3)4)19(34)32-12-23(9-14(32)11-28)15-7-5-6-8-16(15)31-20(23)35/h5-8,13-14,17,21,29,36H,9-10,12H2,1-4H3,(H,30,33)(H,31,35)/t13-,14-,17-,21?,23-/m0/s1
InChIKeyMHWPEALGVMNDJQ-HIQSTIIFSA-N
MW509.53 g/mol
LogP1.78
Rot. Bonds6

About (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propanamide

(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propanamide (PubChem CID 167446195) has the molecular formula C24H30F3N5O4 and a molecular weight of 509.53 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propanamide
PubChem CID167446195
Molecular FormulaC24H30F3N5O4
Molecular Weight509.53 g/mol
Exact Mass509.22
IUPAC Name(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propanamide
SMILESC[C@H](NC(O)C(F)(F)F)C(=O)N[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C24H30F3N5O4/c1-13(29-21(36)24(25,26)27)18(33)30-17(10-22(2,3)4)19(34)32-12-23(9-14(32)11-28)15-7-5-6-8-16(15)31-20(23)35/h5-8,13-14,17,21,29,36H,9-10,12H2,1-4H3,(H,30,33)(H,31,35)/t13-,14-,17-,21?,23-/m0/s1
InChIKeyMHWPEALGVMNDJQ-HIQSTIIFSA-N
XLogP1.78
TPSA134.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propanamide (CID 167446195) is (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propanamide is C[C@H](NC(O)C(F)(F)F)C(=O)N[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.
What is the InChIKey of (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propanamide?
The InChIKey is MHWPEALGVMNDJQ-HIQSTIIFSA-N. The full InChI is InChI=1S/C24H30F3N5O4/c1-13(29-21(36)24(25,26)27)18(33)30-17(10-22(2,3)4)19(34)32-12-23(9-14(32)11-28)15-7-5-6-8-16(15)31-20(23)35/h5-8,13-14,17,21,29,36H,9-10,12H2,1-4H3,(H,30,33)(H,31,35)/t13-,14-,17-,21?,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propanamide?
(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propanamide has a molecular weight of 509.53 g/mol, XLogP of 1.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propanamide is sourced from PubChem (CID 167446195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).