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-(3,4,5-trifluorophenyl)oxamide

C27H26F3N5O4 — CID 165112175

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-(3,4,5-trifluorophenyl)oxamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C27H26F3N5O4/c1-14(2)8-21(34(3)25(38)23(36)32-15-9-18(28)22(30)19(29)10-15)24(37)35-13-27(11-16(35)12-31)17-6-4-5-7-20(17)33-26(27)39/h4-7,9-10,14,16,21H,8,11,13H2,1-3H3,(H,32,36)(H,33,39)/t16-,21-,27-/m0/s1
InChIKeySLKMYCAYCHBHLP-PQXCKQOFSA-N
MW541.53 g/mol
LogP2.93
Rot. Bonds5

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-(3,4,5-trifluorophenyl)oxamide

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-(3,4,5-trifluorophenyl)oxamide (PubChem CID 165112175) has the molecular formula C27H26F3N5O4 and a molecular weight of 541.53 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-(3,4,5-trifluorophenyl)oxamide.

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-(3,4,5-trifluorophenyl)oxamide
PubChem CID165112175
Molecular FormulaC27H26F3N5O4
Molecular Weight541.53 g/mol
Exact Mass541.19
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-(3,4,5-trifluorophenyl)oxamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C27H26F3N5O4/c1-14(2)8-21(34(3)25(38)23(36)32-15-9-18(28)22(30)19(29)10-15)24(37)35-13-27(11-16(35)12-31)17-6-4-5-7-20(17)33-26(27)39/h4-7,9-10,14,16,21H,8,11,13H2,1-3H3,(H,32,36)(H,33,39)/t16-,21-,27-/m0/s1
InChIKeySLKMYCAYCHBHLP-PQXCKQOFSA-N
XLogP2.93
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-(3,4,5-trifluorophenyl)oxamide?
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-(3,4,5-trifluorophenyl)oxamide (CID 165112175) 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-(3,4,5-trifluorophenyl)oxamide.
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-(3,4,5-trifluorophenyl)oxamide?
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-(3,4,5-trifluorophenyl)oxamide 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)Nc1cc(F)c(F)c(F)c1.
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-(3,4,5-trifluorophenyl)oxamide?
The InChIKey is SLKMYCAYCHBHLP-PQXCKQOFSA-N. The full InChI is InChI=1S/C27H26F3N5O4/c1-14(2)8-21(34(3)25(38)23(36)32-15-9-18(28)22(30)19(29)10-15)24(37)35-13-27(11-16(35)12-31)17-6-4-5-7-20(17)33-26(27)39/h4-7,9-10,14,16,21H,8,11,13H2,1-3H3,(H,32,36)(H,33,39)/t16-,21-,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]-N'-methyl-N-(3,4,5-trifluorophenyl)oxamide?
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-(3,4,5-trifluorophenyl)oxamide has a molecular weight of 541.53 g/mol, XLogP of 2.93, 5 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-(3,4,5-trifluorophenyl)oxamide is sourced from PubChem (CID 165112175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).