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-(2,4-difluorophenyl)-N'-methyloxamide

C28H29F2N5O4 — CID 165112189

IUPACN'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(2,4-difluorophenyl)-N'-methyloxamide
SMILESCN(C(=O)C(=O)Nc1ccc(F)cc1F)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C28H29F2N5O4/c1-27(2,3)13-22(34(4)25(38)23(36)32-21-10-9-16(29)11-19(21)30)24(37)35-15-28(12-17(35)14-31)18-7-5-6-8-20(18)33-26(28)39/h5-11,17,22H,12-13,15H2,1-4H3,(H,32,36)(H,33,39)/t17-,22-,28-/m0/s1
InChIKeyMIJCNCOYCDDAFX-BZWCRFLISA-N
MW537.57 g/mol
LogP3.18
Rot. Bonds4

About 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-(2,4-difluorophenyl)-N'-methyloxamide

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-(2,4-difluorophenyl)-N'-methyloxamide (PubChem CID 165112189) has the molecular formula C28H29F2N5O4 and a molecular weight of 537.57 g/mol. Its IUPAC name is 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-(2,4-difluorophenyl)-N'-methyloxamide.

Molecular Properties

Compound NameN'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(2,4-difluorophenyl)-N'-methyloxamide
PubChem CID165112189
Molecular FormulaC28H29F2N5O4
Molecular Weight537.57 g/mol
Exact Mass537.22
IUPAC NameN'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(2,4-difluorophenyl)-N'-methyloxamide
SMILESCN(C(=O)C(=O)Nc1ccc(F)cc1F)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C28H29F2N5O4/c1-27(2,3)13-22(34(4)25(38)23(36)32-21-10-9-16(29)11-19(21)30)24(37)35-15-28(12-17(35)14-31)18-7-5-6-8-20(18)33-26(28)39/h5-11,17,22H,12-13,15H2,1-4H3,(H,32,36)(H,33,39)/t17-,22-,28-/m0/s1
InChIKeyMIJCNCOYCDDAFX-BZWCRFLISA-N
XLogP3.18
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 53.18
H-Bond Donors ≤ 52
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]-4,4-dimethyl-1-oxopentan-2-yl]-N-(2,4-difluorophenyl)-N'-methyloxamide?
The IUPAC name of 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-(2,4-difluorophenyl)-N'-methyloxamide (CID 165112189) is 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-(2,4-difluorophenyl)-N'-methyloxamide.
What is the SMILES notation for 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-(2,4-difluorophenyl)-N'-methyloxamide?
The canonical SMILES for 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-(2,4-difluorophenyl)-N'-methyloxamide is CN(C(=O)C(=O)Nc1ccc(F)cc1F)[C@@H](CC(C)(C)C)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]-4,4-dimethyl-1-oxopentan-2-yl]-N-(2,4-difluorophenyl)-N'-methyloxamide?
The InChIKey is MIJCNCOYCDDAFX-BZWCRFLISA-N. The full InChI is InChI=1S/C28H29F2N5O4/c1-27(2,3)13-22(34(4)25(38)23(36)32-21-10-9-16(29)11-19(21)30)24(37)35-15-28(12-17(35)14-31)18-7-5-6-8-20(18)33-26(28)39/h5-11,17,22H,12-13,15H2,1-4H3,(H,32,36)(H,33,39)/t17-,22-,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]-4,4-dimethyl-1-oxopentan-2-yl]-N-(2,4-difluorophenyl)-N'-methyloxamide?
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-(2,4-difluorophenyl)-N'-methyloxamide has a molecular weight of 537.57 g/mol, XLogP of 3.18, 4 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]-4,4-dimethyl-1-oxopentan-2-yl]-N-(2,4-difluorophenyl)-N'-methyloxamide is sourced from PubChem (CID 165112189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).