(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

C25H23Cl2F5N2O5 — CID 87316477

IUPAC(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
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)O)[C@@H](c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)c(F)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22Cl2F2N2O3.C2HF3O2/c1-22(2,3)9-16-23(11-7-14(26)13(25)8-15(11)28-21(23)32)17(19(29-16)20(30)31)10-5-4-6-12(24)18(10)27;3-2(4,5)1(6)7/h4-8,16-17,19,29H,9H2,1-3H3,(H,28,32)(H,30,31);(H,6,7)/t16-,17+,19+,23?;/m0./s1
InChIKeyHTVBLLXUUMOUIZ-YCQQIFQCSA-N
MW597.36 g/mol
LogP5.74
Rot. Bonds3

About (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

(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 (PubChem CID 87316477) has the molecular formula C25H23Cl2F5N2O5 and a molecular weight of 597.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87316477
Molecular FormulaC25H23Cl2F5N2O5
Molecular Weight597.36 g/mol
Exact Mass596.09
IUPAC Name(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
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)O)[C@@H](c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)c(F)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22Cl2F2N2O3.C2HF3O2/c1-22(2,3)9-16-23(11-7-14(26)13(25)8-15(11)28-21(23)32)17(19(29-16)20(30)31)10-5-4-6-12(24)18(10)27;3-2(4,5)1(6)7/h4-8,16-17,19,29H,9H2,1-3H3,(H,28,32)(H,30,31);(H,6,7)/t16-,17+,19+,23?;/m0./s1
InChIKeyHTVBLLXUUMOUIZ-YCQQIFQCSA-N
XLogP5.74
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.36
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(2'R,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87410021
(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87170397
6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 86653945
(2'S,3R,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5,6-difluoro-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 123706134
3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66632823
(2'R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 118113771
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid
CID 71722774
6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-4-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 76741111
ethyl (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid
CID 71723202
(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,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5-fluoro-5'-(6-pyrrolidin-1-ylhexanoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254286
(2'R,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(4S)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 143648291

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C[C@@H]1N[C@@H](C(=O)O)[C@@H](c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)c(F)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is HTVBLLXUUMOUIZ-YCQQIFQCSA-N. The full InChI is InChI=1S/C23H22Cl2F2N2O3.C2HF3O2/c1-22(2,3)9-16-23(11-7-14(26)13(25)8-15(11)28-21(23)32)17(19(29-16)20(30)31)10-5-4-6-12(24)18(10)27;3-2(4,5)1(6)7/h4-8,16-17,19,29H,9H2,1-3H3,(H,28,32)(H,30,31);(H,6,7)/t16-,17+,19+,23?;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 597.36 g/mol, XLogP of 5.74, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87316477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).