N-(3,5-difluorophenyl)-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-3-oxopropanamide

C22H18F2N4O3 — CID 168758717

IUPACN-(3,5-difluorophenyl)-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-3-oxopropanamide
SMILES[C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)C(C)C(=O)Nc1cc(F)cc(F)c1)C(=O)Nc1ccccc12
InChIInChI=1S/C22H18F2N4O3/c1-12(19(29)26-15-8-13(23)7-14(24)9-15)20(30)28-11-22(10-18(28)25-2)16-5-3-4-6-17(16)27-21(22)31/h3-9,12,18H,10-11H2,1H3,(H,26,29)(H,27,31)/t12?,18-,22-/m0/s1
InChIKeyZBKIAYFXOPLINH-KZHCXKQISA-N
MW424.41 g/mol
LogP2.91
Rot. Bonds3

About N-(3,5-difluorophenyl)-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-3-oxopropanamide

N-(3,5-difluorophenyl)-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-3-oxopropanamide (PubChem CID 168758717) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-3-oxopropanamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-3-oxopropanamide
PubChem CID168758717
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC NameN-(3,5-difluorophenyl)-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-3-oxopropanamide
SMILES[C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)C(C)C(=O)Nc1cc(F)cc(F)c1)C(=O)Nc1ccccc12
InChIInChI=1S/C22H18F2N4O3/c1-12(19(29)26-15-8-13(23)7-14(24)9-15)20(30)28-11-22(10-18(28)25-2)16-5-3-4-6-17(16)27-21(22)31/h3-9,12,18H,10-11H2,1H3,(H,26,29)(H,27,31)/t12?,18-,22-/m0/s1
InChIKeyZBKIAYFXOPLINH-KZHCXKQISA-N
XLogP2.91
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-3-oxopropanamide?
The IUPAC name of N-(3,5-difluorophenyl)-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-3-oxopropanamide (CID 168758717) is N-(3,5-difluorophenyl)-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-3-oxopropanamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-3-oxopropanamide?
The canonical SMILES for N-(3,5-difluorophenyl)-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-3-oxopropanamide is [C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)C(C)C(=O)Nc1cc(F)cc(F)c1)C(=O)Nc1ccccc12.
What is the InChIKey of N-(3,5-difluorophenyl)-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-3-oxopropanamide?
The InChIKey is ZBKIAYFXOPLINH-KZHCXKQISA-N. The full InChI is InChI=1S/C22H18F2N4O3/c1-12(19(29)26-15-8-13(23)7-14(24)9-15)20(30)28-11-22(10-18(28)25-2)16-5-3-4-6-17(16)27-21(22)31/h3-9,12,18H,10-11H2,1H3,(H,26,29)(H,27,31)/t12?,18-,22-/m0/s1.
What are the key properties of N-(3,5-difluorophenyl)-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-3-oxopropanamide?
N-(3,5-difluorophenyl)-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-3-oxopropanamide has a molecular weight of 424.41 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-3-oxopropanamide is sourced from PubChem (CID 168758717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).