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

C29H29F2N5O3 — CID 163372853

IUPACN-[(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
SMILESCN(C(=O)c1cc2c(F)c(F)ccc2[nH]1)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C29H29F2N5O3/c1-28(2,3)13-23(35(4)25(37)22-11-17-20(33-22)10-9-19(30)24(17)31)26(38)36-15-29(12-16(36)14-32)18-7-5-6-8-21(18)34-27(29)39/h5-11,16,23,33H,12-13,15H2,1-4H3,(H,34,39)/t16-,23-,29-/m0/s1
InChIKeyPURYATKYWJIRON-HGUQOZNYSA-N
MW533.58 g/mol
LogP4.34
Rot. Bonds4

About 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

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 (PubChem CID 163372853) has the molecular formula C29H29F2N5O3 and a molecular weight of 533.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID163372853
Molecular FormulaC29H29F2N5O3
Molecular Weight533.58 g/mol
Exact Mass533.22
IUPAC NameN-[(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
SMILESCN(C(=O)c1cc2c(F)c(F)ccc2[nH]1)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C29H29F2N5O3/c1-28(2,3)13-23(35(4)25(37)22-11-17-20(33-22)10-9-19(30)24(17)31)26(38)36-15-29(12-16(36)14-32)18-7-5-6-8-21(18)34-27(29)39/h5-11,16,23,33H,12-13,15H2,1-4H3,(H,34,39)/t16-,23-,29-/m0/s1
InChIKeyPURYATKYWJIRON-HGUQOZNYSA-N
XLogP4.34
TPSA109.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

N-[1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 167075427
N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 165414310
N-[1-(2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl)-4-methyl-1-oxopentan-2-yl]-4,6,7-trifluoro-N-methyl-1H-indole-2-carboxamide
CID 172874963
N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 165414269
N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 165414336
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 163373589
N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclohexyl-1-oxopropan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 165414332
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-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
benzyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 165414263
(2R)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methyl-3-(2,4,5-trifluorophenyl)propanamide
CID 164885541
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-fluoro-N-propyl-1H-indole-2-carboxamide
CID 167158571

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]-4,4-dimethyl-1-oxopentan-2-yl]-4,5-difluoro-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)c1cc2c(F)c(F)ccc2[nH]1)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.
What is the InChIKey of 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?
The InChIKey is PURYATKYWJIRON-HGUQOZNYSA-N. The full InChI is InChI=1S/C29H29F2N5O3/c1-28(2,3)13-23(35(4)25(37)22-11-17-20(33-22)10-9-19(30)24(17)31)26(38)36-15-29(12-16(36)14-32)18-7-5-6-8-21(18)34-27(29)39/h5-11,16,23,33H,12-13,15H2,1-4H3,(H,34,39)/t16-,23-,29-/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]-4,4-dimethyl-1-oxopentan-2-yl]-4,5-difluoro-N-methyl-1H-indole-2-carboxamide?
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 has a molecular weight of 533.58 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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]-4,4-dimethyl-1-oxopentan-2-yl]-4,5-difluoro-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 163372853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).