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

C25H30F3N5O4 — CID 168880634

IUPACN'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanediamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)CC(=O)N[C@@H](C)C(F)(F)F
InChIInChI=1S/C25H30F3N5O4/c1-14(2)9-19(32(4)21(35)10-20(34)30-15(3)25(26,27)28)22(36)33-13-24(11-16(33)12-29)17-7-5-6-8-18(17)31-23(24)37/h5-8,14-16,19H,9-11,13H2,1-4H3,(H,30,34)(H,31,37)/t15-,16-,19-,24-/m0/s1
InChIKeyOCAYDFNTVRYJQV-GJFMVHJQSA-N
MW521.54 g/mol
LogP2.33
Rot. Bonds7

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

N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanediamide (PubChem CID 168880634) has the molecular formula C25H30F3N5O4 and a molecular weight of 521.54 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]-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanediamide.

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]-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanediamide
PubChem CID168880634
Molecular FormulaC25H30F3N5O4
Molecular Weight521.54 g/mol
Exact Mass521.22
IUPAC NameN'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanediamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)CC(=O)N[C@@H](C)C(F)(F)F
InChIInChI=1S/C25H30F3N5O4/c1-14(2)9-19(32(4)21(35)10-20(34)30-15(3)25(26,27)28)22(36)33-13-24(11-16(33)12-29)17-7-5-6-8-18(17)31-23(24)37/h5-8,14-16,19H,9-11,13H2,1-4H3,(H,30,34)(H,31,37)/t15-,16-,19-,24-/m0/s1
InChIKeyOCAYDFNTVRYJQV-GJFMVHJQSA-N
XLogP2.33
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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]-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanediamide?
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]-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanediamide (CID 168880634) is N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanediamide.
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]-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanediamide?
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]-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanediamide is CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)CC(=O)N[C@@H](C)C(F)(F)F.
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]-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanediamide?
The InChIKey is OCAYDFNTVRYJQV-GJFMVHJQSA-N. The full InChI is InChI=1S/C25H30F3N5O4/c1-14(2)9-19(32(4)21(35)10-20(34)30-15(3)25(26,27)28)22(36)33-13-24(11-16(33)12-29)17-7-5-6-8-18(17)31-23(24)37/h5-8,14-16,19H,9-11,13H2,1-4H3,(H,30,34)(H,31,37)/t15-,16-,19-,24-/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]-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanediamide?
N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanediamide has a molecular weight of 521.54 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 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]-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanediamide is sourced from PubChem (CID 168880634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).