(2R,3S,4R,5R)-3-(5-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide

C28H34Cl2FN3O3 — CID 118680371

IUPAC(2R,3S,4R,5R)-3-(5-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CC(C)(O)C2)[C@H](c2cc(Cl)ccc2F)[C@@H]1c1ccc(Cl)cc1NC=O
InChIInChI=1S/C28H34Cl2FN3O3/c1-27(2,3)13-22-23(18-7-5-16(30)10-21(18)32-14-35)24(19-9-15(29)6-8-20(19)31)25(34-22)26(36)33-17-11-28(4,37)12-17/h5-10,14,17,22-25,34,37H,11-13H2,1-4H3,(H,32,35)(H,33,36)/t17?,22-,23-,24-,25-,28?/m1/s1
InChIKeyRLCCFOLHBMWFAL-IEXSYKLOSA-N
MW550.50 g/mol
LogP5.37
Rot. Bonds7

About (2R,3S,4R,5R)-3-(5-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide

(2R,3S,4R,5R)-3-(5-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide (PubChem CID 118680371) has the molecular formula C28H34Cl2FN3O3 and a molecular weight of 550.50 g/mol. Its IUPAC name is (2R,3S,4R,5R)-3-(5-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,5R)-3-(5-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide
PubChem CID118680371
Molecular FormulaC28H34Cl2FN3O3
Molecular Weight550.50 g/mol
Exact Mass549.20
IUPAC Name(2R,3S,4R,5R)-3-(5-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CC(C)(O)C2)[C@H](c2cc(Cl)ccc2F)[C@@H]1c1ccc(Cl)cc1NC=O
InChIInChI=1S/C28H34Cl2FN3O3/c1-27(2,3)13-22-23(18-7-5-16(30)10-21(18)32-14-35)24(19-9-15(29)6-8-20(19)31)25(34-22)26(36)33-17-11-28(4,37)12-17/h5-10,14,17,22-25,34,37H,11-13H2,1-4H3,(H,32,35)(H,33,36)/t17?,22-,23-,24-,25-,28?/m1/s1
InChIKeyRLCCFOLHBMWFAL-IEXSYKLOSA-N
XLogP5.37
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.50
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5R)-3-(5-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2R,3S,4R,5R)-N-[1-(butylcarbamoyl)azetidin-3-yl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 118680361
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,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
(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
(2R,3S,4R,5R)-4-(4-chloro-5-fluoro-2-formamidophenyl)-3-(3-chloro-4-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2-methoxy-2-methylpropyl)pyrrolidine-2-carboxamide
CID 89059076
(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
3-(3-chloro-2-fluorophenyl)-4-[4,5-difluoro-2-(methylamino)phenyl]-4-formyl-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide
CID 123994875
CID 71023224
CID 71023224
(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
N-[2-[(2R,3R,4S)-2-(2,2-dimethylpropyl)-4-(2-fluoro-3-methylphenyl)pyrrolidin-3-yl]-5-methylphenyl]formamide
CID 155066447
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 68619045
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-3-(5-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S,4R,5R)-3-(5-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide (CID 118680371) is (2R,3S,4R,5R)-3-(5-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S,4R,5R)-3-(5-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S,4R,5R)-3-(5-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide is CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CC(C)(O)C2)[C@H](c2cc(Cl)ccc2F)[C@@H]1c1ccc(Cl)cc1NC=O.
What is the InChIKey of (2R,3S,4R,5R)-3-(5-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide?
The InChIKey is RLCCFOLHBMWFAL-IEXSYKLOSA-N. The full InChI is InChI=1S/C28H34Cl2FN3O3/c1-27(2,3)13-22-23(18-7-5-16(30)10-21(18)32-14-35)24(19-9-15(29)6-8-20(19)31)25(34-22)26(36)33-17-11-28(4,37)12-17/h5-10,14,17,22-25,34,37H,11-13H2,1-4H3,(H,32,35)(H,33,36)/t17?,22-,23-,24-,25-,28?/m1/s1.
What are the key properties of (2R,3S,4R,5R)-3-(5-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide?
(2R,3S,4R,5R)-3-(5-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide has a molecular weight of 550.50 g/mol, XLogP of 5.37, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-3-(5-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118680371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).