(2'R,3S,4'S,5'R)-6-chloro-4'-(2,3-difluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid

C31H34ClF5N2O5 — CID 123967219

IUPAC(2'R,3S,4'S,5'R)-6-chloro-4'-(2,3-difluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CC(C)(O)C2)[C@H](c2cccc(F)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33ClF2N2O3.C2HF3O2/c1-27(2,3)14-22-29(18-9-8-16(30)11-20(18)33-26(29)36)23(17-6-5-7-19(31)24(17)32)25(34-22)21(35)10-15-12-28(4,37)13-15;3-2(4,5)1(6)7/h5-9,11,15,22-23,25,34,37H,10,12-14H2,1-4H3,(H,33,36);(H,6,7)/t15?,22-,23+,25+,28?,29+;/m1./s1
InChIKeyMNFRYJHSJJUKNU-VFIOSPCTSA-N
MW645.07 g/mol
LogP6.12
Rot. Bonds5

About (2'R,3S,4'S,5'R)-6-chloro-4'-(2,3-difluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid

(2'R,3S,4'S,5'R)-6-chloro-4'-(2,3-difluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 123967219) has the molecular formula C31H34ClF5N2O5 and a molecular weight of 645.07 g/mol. Its IUPAC name is (2'R,3S,4'S,5'R)-6-chloro-4'-(2,3-difluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2'R,3S,4'S,5'R)-6-chloro-4'-(2,3-difluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
PubChem CID123967219
Molecular FormulaC31H34ClF5N2O5
Molecular Weight645.07 g/mol
Exact Mass644.21
IUPAC Name(2'R,3S,4'S,5'R)-6-chloro-4'-(2,3-difluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CC(C)(O)C2)[C@H](c2cccc(F)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33ClF2N2O3.C2HF3O2/c1-27(2,3)14-22-29(18-9-8-16(30)11-20(18)33-26(29)36)23(17-6-5-7-19(31)24(17)32)25(34-22)21(35)10-15-12-28(4,37)13-15;3-2(4,5)1(6)7/h5-9,11,15,22-23,25,34,37H,10,12-14H2,1-4H3,(H,33,36);(H,6,7)/t15?,22-,23+,25+,28?,29+;/m1./s1
InChIKeyMNFRYJHSJJUKNU-VFIOSPCTSA-N
XLogP6.12
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.07
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2'R,3S,4'S,5'R)-6-chloro-4'-(2,3-difluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2'S,3R,4'S,5'R)-6-chloro-4'-(2,3-difluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 123445535
(2'S,3R,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;2,2,2-trifluoroacetic acid
CID 123975788
(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
CID 58254186
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-5'-[2-[(3S,4R)-3,4-dihydroxycyclopentyl]acetyl]-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254101
(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
(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,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-methylcyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254168
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;(2'S,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;(2'S,3R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 162200108
(2'S,3R,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-methylcyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 161265658
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(cyclopentylmethyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254372
(2'R,3S,4'S,5'R)-5'-[2-[(1S,3R)-3-aminocyclopentyl]acetyl]-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254130
(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

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,4'S,5'R)-6-chloro-4'-(2,3-difluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2'R,3S,4'S,5'R)-6-chloro-4'-(2,3-difluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (CID 123967219) is (2'R,3S,4'S,5'R)-6-chloro-4'-(2,3-difluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2'R,3S,4'S,5'R)-6-chloro-4'-(2,3-difluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2'R,3S,4'S,5'R)-6-chloro-4'-(2,3-difluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid is CC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CC(C)(O)C2)[C@H](c2cccc(F)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of (2'R,3S,4'S,5'R)-6-chloro-4'-(2,3-difluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is MNFRYJHSJJUKNU-VFIOSPCTSA-N. The full InChI is InChI=1S/C29H33ClF2N2O3.C2HF3O2/c1-27(2,3)14-22-29(18-9-8-16(30)11-20(18)33-26(29)36)23(17-6-5-7-19(31)24(17)32)25(34-22)21(35)10-15-12-28(4,37)13-15;3-2(4,5)1(6)7/h5-9,11,15,22-23,25,34,37H,10,12-14H2,1-4H3,(H,33,36);(H,6,7)/t15?,22-,23+,25+,28?,29+;/m1./s1.
What are the key properties of (2'R,3S,4'S,5'R)-6-chloro-4'-(2,3-difluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
(2'R,3S,4'S,5'R)-6-chloro-4'-(2,3-difluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 645.07 g/mol, XLogP of 6.12, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S,4'S,5'R)-6-chloro-4'-(2,3-difluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 123967219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).