(2'R,3R,3'S,5'S)-6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C28H31ClF3N3O3 — CID 53477447

IUPAC(2'R,3R,3'S,5'S)-6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CC(C)(O)C2)[C@H](c2cccc(F)c2F)[C@]12C(=O)Nc1cc(Cl)c(F)cc12
InChIInChI=1S/C28H31ClF3N3O3/c1-26(2,3)12-20-28(15-8-18(31)16(29)9-19(15)34-25(28)37)21(14-6-5-7-17(30)22(14)32)23(35-20)24(36)33-13-10-27(4,38)11-13/h5-9,13,20-21,23,35,38H,10-12H2,1-4H3,(H,33,36)(H,34,37)/t13?,20-,21-,23+,27?,28+/m0/s1
InChIKeyXNCBHIMFTDYHIJ-BCQXCYNCSA-N
MW550.02 g/mol
LogP4.54
Rot. Bonds4

About (2'R,3R,3'S,5'S)-6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3R,3'S,5'S)-6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 53477447) has the molecular formula C28H31ClF3N3O3 and a molecular weight of 550.02 g/mol. Its IUPAC name is (2'R,3R,3'S,5'S)-6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'R,3R,3'S,5'S)-6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID53477447
Molecular FormulaC28H31ClF3N3O3
Molecular Weight550.02 g/mol
Exact Mass549.20
IUPAC Name(2'R,3R,3'S,5'S)-6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CC(C)(O)C2)[C@H](c2cccc(F)c2F)[C@]12C(=O)Nc1cc(Cl)c(F)cc12
InChIInChI=1S/C28H31ClF3N3O3/c1-26(2,3)12-20-28(15-8-18(31)16(29)9-19(15)34-25(28)37)21(14-6-5-7-17(30)22(14)32)23(35-20)24(36)33-13-10-27(4,38)11-13/h5-9,13,20-21,23,35,38H,10-12H2,1-4H3,(H,33,36)(H,34,37)/t13?,20-,21-,23+,27?,28+/m0/s1
InChIKeyXNCBHIMFTDYHIJ-BCQXCYNCSA-N
XLogP4.54
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.02
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2'R,3R,3'S,5'S)-6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide with MolForge

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Related Compounds

(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 52938479
(2'R,3'S,5'S)-6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 57329221
6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide
CID 123776463
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5-fluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;(2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5,6-difluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;(2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-6-fluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;(2'R,3S,3'R,5'R)-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5,6-difluoro-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 159147520
(3R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 130215108
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-oxocyclobutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 52937953
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 52937945
(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-fluoro-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 53476876
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-(2-piperidin-1-ylethyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 59385530
(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87316477
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[3-[(3S,4R)-3,4-dihydroxycyclopentyl]propyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 25054749
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 25057857

Frequently Asked Questions

What is the IUPAC name of (2'R,3R,3'S,5'S)-6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'R,3R,3'S,5'S)-6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 53477447) is (2'R,3R,3'S,5'S)-6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'R,3R,3'S,5'S)-6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'R,3R,3'S,5'S)-6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CC(C)(O)C2)[C@H](c2cccc(F)c2F)[C@]12C(=O)Nc1cc(Cl)c(F)cc12.
What is the InChIKey of (2'R,3R,3'S,5'S)-6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is XNCBHIMFTDYHIJ-BCQXCYNCSA-N. The full InChI is InChI=1S/C28H31ClF3N3O3/c1-26(2,3)12-20-28(15-8-18(31)16(29)9-19(15)34-25(28)37)21(14-6-5-7-17(30)22(14)32)23(35-20)24(36)33-13-10-27(4,38)11-13/h5-9,13,20-21,23,35,38H,10-12H2,1-4H3,(H,33,36)(H,34,37)/t13?,20-,21-,23+,27?,28+/m0/s1.
What are the key properties of (2'R,3R,3'S,5'S)-6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
(2'R,3R,3'S,5'S)-6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 550.02 g/mol, XLogP of 4.54, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3R,3'S,5'S)-6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 53477447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).