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

C27H26ClF4N5O3 — CID 167075417

IUPACN-[(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
SMILESCN(C(=O)Cc1cccc(C(F)(F)F)n1)[C@@H](CC(C)(C)F)C(=O)N1C[C@]2(CC1C#N)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C27H26ClF4N5O3/c1-25(2,29)12-20(36(3)22(38)10-16-5-4-6-21(34-16)27(30,31)32)23(39)37-14-26(11-17(37)13-33)18-9-15(28)7-8-19(18)35-24(26)40/h4-9,17,20H,10-12,14H2,1-3H3,(H,35,40)/t17?,20-,26-/m0/s1
InChIKeyARVBAUNCXPQLKY-UPCPLOANSA-N
MW579.98 g/mol
LogP4.28
Rot. Bonds6

About 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

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 (PubChem CID 167075417) has the molecular formula C27H26ClF4N5O3 and a molecular weight of 579.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID167075417
Molecular FormulaC27H26ClF4N5O3
Molecular Weight579.98 g/mol
Exact Mass579.17
IUPAC NameN-[(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
SMILESCN(C(=O)Cc1cccc(C(F)(F)F)n1)[C@@H](CC(C)(C)F)C(=O)N1C[C@]2(CC1C#N)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C27H26ClF4N5O3/c1-25(2,29)12-20(36(3)22(38)10-16-5-4-6-21(34-16)27(30,31)32)23(39)37-14-26(11-17(37)13-33)18-9-15(28)7-8-19(18)35-24(26)40/h4-9,17,20H,10-12,14H2,1-3H3,(H,35,40)/t17?,20-,26-/m0/s1
InChIKeyARVBAUNCXPQLKY-UPCPLOANSA-N
XLogP4.28
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.98
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)Cc1cccc(C(F)(F)F)n1)[C@@H](CC(C)(C)F)C(=O)N1C[C@]2(CC1C#N)C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of 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?
The InChIKey is ARVBAUNCXPQLKY-UPCPLOANSA-N. The full InChI is InChI=1S/C27H26ClF4N5O3/c1-25(2,29)12-20(36(3)22(38)10-16-5-4-6-21(34-16)27(30,31)32)23(39)37-14-26(11-17(37)13-33)18-9-15(28)7-8-19(18)35-24(26)40/h4-9,17,20H,10-12,14H2,1-3H3,(H,35,40)/t17?,20-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 579.98 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167075417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).