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

C28H25ClF3N5O3 — CID 165414341

IUPACN-[(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
SMILESCN(C(=O)c1cc2c(F)cc(F)cc2[nH]1)[C@@H](CC(C)(C)F)C(=O)N1C[C@]2(CC1C#N)C(=O)Nc1cccc(Cl)c12
InChIInChI=1S/C28H25ClF3N5O3/c1-27(2,32)11-22(36(3)24(38)21-9-16-18(31)7-14(30)8-20(16)34-21)25(39)37-13-28(10-15(37)12-33)23-17(29)5-4-6-19(23)35-26(28)40/h4-9,15,22,34H,10-11,13H2,1-3H3,(H,35,40)/t15?,22-,28-/m0/s1
InChIKeyFVJWCJCMZZZGBP-BZHIZGSQSA-N
MW571.99 g/mol
LogP4.69
Rot. Bonds5

About 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

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 (PubChem CID 165414341) has the molecular formula C28H25ClF3N5O3 and a molecular weight of 571.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID165414341
Molecular FormulaC28H25ClF3N5O3
Molecular Weight571.99 g/mol
Exact Mass571.16
IUPAC NameN-[(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
SMILESCN(C(=O)c1cc2c(F)cc(F)cc2[nH]1)[C@@H](CC(C)(C)F)C(=O)N1C[C@]2(CC1C#N)C(=O)Nc1cccc(Cl)c12
InChIInChI=1S/C28H25ClF3N5O3/c1-27(2,32)11-22(36(3)24(38)21-9-16-18(31)7-14(30)8-20(16)34-21)25(39)37-13-28(10-15(37)12-33)23-17(29)5-4-6-19(23)35-26(28)40/h4-9,15,22,34H,10-11,13H2,1-3H3,(H,35,40)/t15?,22-,28-/m0/s1
InChIKeyFVJWCJCMZZZGBP-BZHIZGSQSA-N
XLogP4.69
TPSA109.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.99
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 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-[(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-[(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-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 174241659
N-[(2S)-1-[(2'S)-2'-cyano-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 171732981
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-(4,6-difluoro-1H-indol-2-yl)-N-methyl-3-oxopropanamide
CID 168880683
N-[(1S)-2-tert-butyl-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]cyclopropyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 163373418
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)c1cc2c(F)cc(F)cc2[nH]1)[C@@H](CC(C)(C)F)C(=O)N1C[C@]2(CC1C#N)C(=O)Nc1cccc(Cl)c12.
What is the InChIKey of 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?
The InChIKey is FVJWCJCMZZZGBP-BZHIZGSQSA-N. The full InChI is InChI=1S/C28H25ClF3N5O3/c1-27(2,32)11-22(36(3)24(38)21-9-16-18(31)7-14(30)8-20(16)34-21)25(39)37-13-28(10-15(37)12-33)23-17(29)5-4-6-19(23)35-26(28)40/h4-9,15,22,34H,10-11,13H2,1-3H3,(H,35,40)/t15?,22-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 571.99 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165414341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).