N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-2,2-difluoro-N-methyl-2-pyridin-3-ylacetamide

C26H25ClF3N5O3 — CID 163372847

IUPACN-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-2,2-difluoro-N-methyl-2-pyridin-3-ylacetamide
SMILESCN(C(=O)C(F)(F)c1cccnc1)[C@@H](CC(C)(C)F)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C26H25ClF3N5O3/c1-24(2,28)11-20(34(3)23(38)26(29,30)15-5-4-8-32-13-15)21(36)35-14-25(10-17(35)12-31)18-9-16(27)6-7-19(18)33-22(25)37/h4-9,13,17,20H,10-11,14H2,1-3H3,(H,33,37)/t17-,20-,25-/m0/s1
InChIKeyNWBCKIHXYFMWQL-SZUKKWSHSA-N
MW547.97 g/mol
LogP3.81
Rot. Bonds6

About N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-2,2-difluoro-N-methyl-2-pyridin-3-ylacetamide

N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-2,2-difluoro-N-methyl-2-pyridin-3-ylacetamide (PubChem CID 163372847) has the molecular formula C26H25ClF3N5O3 and a molecular weight of 547.97 g/mol. Its IUPAC name is N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-2,2-difluoro-N-methyl-2-pyridin-3-ylacetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-2,2-difluoro-N-methyl-2-pyridin-3-ylacetamide
PubChem CID163372847
Molecular FormulaC26H25ClF3N5O3
Molecular Weight547.97 g/mol
Exact Mass547.16
IUPAC NameN-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-2,2-difluoro-N-methyl-2-pyridin-3-ylacetamide
SMILESCN(C(=O)C(F)(F)c1cccnc1)[C@@H](CC(C)(C)F)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C26H25ClF3N5O3/c1-24(2,28)11-20(34(3)23(38)26(29,30)15-5-4-8-32-13-15)21(36)35-14-25(10-17(35)12-31)18-9-16(27)6-7-19(18)33-22(25)37/h4-9,13,17,20H,10-11,14H2,1-3H3,(H,33,37)/t17-,20-,25-/m0/s1
InChIKeyNWBCKIHXYFMWQL-SZUKKWSHSA-N
XLogP3.81
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.97
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-2,2-difluoro-N-methyl-2-pyridin-3-ylacetamide with MolForge

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Related Compounds

N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methyl-2-pyridin-2-ylacetamide
CID 163373283
N-[(2S)-1-[(3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]acetamide
CID 167075417
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methylprop-2-enamide
CID 163373154
N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-[(3S,5R)-3,5-dimethylmorpholin-4-yl]-N-methylpropanamide
CID 163373324
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-methylpropanamide
CID 163373083
N-[(2S)-1-[(3R)-4-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 165414341
N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 167075894
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-pyridin-3-ylpropanediamide
CID 168880676
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4,5-difluoro-N-methyl-1H-indole-2-carboxamide
CID 163372853
N-tert-butyl-N'-[(2S)-1-[(2'S)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-methyloxamide
CID 167073078
(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]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 164885503
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-1,7-naphthyridine-3-carboxamide
CID 163373650

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-2,2-difluoro-N-methyl-2-pyridin-3-ylacetamide?
The IUPAC name of N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-2,2-difluoro-N-methyl-2-pyridin-3-ylacetamide (CID 163372847) is N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-2,2-difluoro-N-methyl-2-pyridin-3-ylacetamide.
What is the SMILES notation for N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-2,2-difluoro-N-methyl-2-pyridin-3-ylacetamide?
The canonical SMILES for N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-2,2-difluoro-N-methyl-2-pyridin-3-ylacetamide is CN(C(=O)C(F)(F)c1cccnc1)[C@@H](CC(C)(C)F)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-2,2-difluoro-N-methyl-2-pyridin-3-ylacetamide?
The InChIKey is NWBCKIHXYFMWQL-SZUKKWSHSA-N. The full InChI is InChI=1S/C26H25ClF3N5O3/c1-24(2,28)11-20(34(3)23(38)26(29,30)15-5-4-8-32-13-15)21(36)35-14-25(10-17(35)12-31)18-9-16(27)6-7-19(18)33-22(25)37/h4-9,13,17,20H,10-11,14H2,1-3H3,(H,33,37)/t17-,20-,25-/m0/s1.
What are the key properties of N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-2,2-difluoro-N-methyl-2-pyridin-3-ylacetamide?
N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-2,2-difluoro-N-methyl-2-pyridin-3-ylacetamide has a molecular weight of 547.97 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-2,2-difluoro-N-methyl-2-pyridin-3-ylacetamide is sourced from PubChem (CID 163372847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).