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

C26H27ClFN5O3 — CID 163373283

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]-N-methyl-2-pyridin-2-ylacetamide
SMILESCN(C(=O)Cc1ccccn1)[C@@H](CC(C)(C)F)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C26H27ClFN5O3/c1-25(2,28)13-21(32(3)22(34)11-17-6-4-5-9-30-17)23(35)33-15-26(12-18(33)14-29)19-10-16(27)7-8-20(19)31-24(26)36/h4-10,18,21H,11-13,15H2,1-3H3,(H,31,36)/t18-,21-,26-/m0/s1
InChIKeyVADYCTKURLOQKP-JCWFFFCVSA-N
MW511.99 g/mol
LogP3.26
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]-N-methyl-2-pyridin-2-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]-N-methyl-2-pyridin-2-ylacetamide (PubChem CID 163373283) has the molecular formula C26H27ClFN5O3 and a molecular weight of 511.99 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]-N-methyl-2-pyridin-2-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]-N-methyl-2-pyridin-2-ylacetamide
PubChem CID163373283
Molecular FormulaC26H27ClFN5O3
Molecular Weight511.99 g/mol
Exact Mass511.18
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]-N-methyl-2-pyridin-2-ylacetamide
SMILESCN(C(=O)Cc1ccccn1)[C@@H](CC(C)(C)F)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C26H27ClFN5O3/c1-25(2,28)13-21(32(3)22(34)11-17-6-4-5-9-30-17)23(35)33-15-26(12-18(33)14-29)19-10-16(27)7-8-20(19)31-24(26)36/h4-10,18,21H,11-13,15H2,1-3H3,(H,31,36)/t18-,21-,26-/m0/s1
InChIKeyVADYCTKURLOQKP-JCWFFFCVSA-N
XLogP3.26
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-N-methyl-2-pyridin-2-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]-N-methyl-2-pyridin-2-ylacetamide (CID 163373283) 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]-N-methyl-2-pyridin-2-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]-N-methyl-2-pyridin-2-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]-N-methyl-2-pyridin-2-ylacetamide is CN(C(=O)Cc1ccccn1)[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]-N-methyl-2-pyridin-2-ylacetamide?
The InChIKey is VADYCTKURLOQKP-JCWFFFCVSA-N. The full InChI is InChI=1S/C26H27ClFN5O3/c1-25(2,28)13-21(32(3)22(34)11-17-6-4-5-9-30-17)23(35)33-15-26(12-18(33)14-29)19-10-16(27)7-8-20(19)31-24(26)36/h4-10,18,21H,11-13,15H2,1-3H3,(H,31,36)/t18-,21-,26-/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]-N-methyl-2-pyridin-2-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]-N-methyl-2-pyridin-2-ylacetamide has a molecular weight of 511.99 g/mol, XLogP of 3.26, 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]-N-methyl-2-pyridin-2-ylacetamide is sourced from PubChem (CID 163373283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).