ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate

C36H36Cl2F2N2O4 — CID 67956033

IUPACethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate
SMILESCCOC(=O)c1ccc(C#CCN2[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2CO)cc1OC
InChIInChI=1S/C36H36Cl2F2N2O4/c1-6-46-34(44)24-14-12-22(17-30(24)45-5)9-8-16-42-29(20-43)32(25-10-7-11-27(38)33(25)40)36(21-41,31(42)19-35(2,3)4)26-15-13-23(37)18-28(26)39/h7,10-15,17-18,29,31-32,43H,6,16,19-20H2,1-5H3/t29-,31-,32-,36-/m0/s1
InChIKeyAGXLYZLXNZNWIJ-UAYXYYHVSA-N
MW669.60 g/mol
LogP7.54
Rot. Bonds8

About ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate

ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate (PubChem CID 67956033) has the molecular formula C36H36Cl2F2N2O4 and a molecular weight of 669.60 g/mol. Its IUPAC name is ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate
PubChem CID67956033
Molecular FormulaC36H36Cl2F2N2O4
Molecular Weight669.60 g/mol
Exact Mass668.20
IUPAC Nameethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate
SMILESCCOC(=O)c1ccc(C#CCN2[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2CO)cc1OC
InChIInChI=1S/C36H36Cl2F2N2O4/c1-6-46-34(44)24-14-12-22(17-30(24)45-5)9-8-16-42-29(20-43)32(25-10-7-11-27(38)33(25)40)36(21-41,31(42)19-35(2,3)4)26-15-13-23(37)18-28(26)39/h7,10-15,17-18,29,31-32,43H,6,16,19-20H2,1-5H3/t29-,31-,32-,36-/m0/s1
InChIKeyAGXLYZLXNZNWIJ-UAYXYYHVSA-N
XLogP7.54
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.60
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate with MolForge

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Related Compounds

rac-4-({[(2S,3S,4S)-2-(3-chloro-2-fluoro-phenyl)-3-(4-chloro-2-fluoro-phenyl)-3-cyano-4-(2,2-dimethyl-propyl)-pyrrolidine-1-carbonyl]-amino}-methyl)-2-methoxy-benzoic acid methyl ester
CID 51353869
4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 51353873
4-[[[(2R,3R,4R)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 51354169
rac-4-{2-[(2S,3S,4S)-2-(3-chloro-2-fluoro-phenyl)-3-(4-chloro-2-fluoro-phenyl)-3-cyano-4-(2,2-dimethyl-propyl)-pyrrolidin-1-yl]-2-oxo-ethyl}-2-ethoxy-benzoic acid
CID 51355011
4-{3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluoro-phenyl)-3-(4-chloro-2-fluoro-phenyl)-3-cyano-2-(2,2-dimethyl-propyl)-5-hydroxymethyl-pyrrolidin-1-yl]-propyl}-benzoic acid ethyl ester
CID 57411076
(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[3-(5-methylfuran-2-yl)propyl]pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 57411191
methyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-fluorobenzoate
CID 57411306
4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoic acid
CID 57411309
4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-3-methoxybenzoic acid
CID 57411422
methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoate
CID 58222852
4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoic acid
CID 58222855
4-[3-[(2R,3R,4R)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoic acid
CID 58222890

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate?
The IUPAC name of ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate (CID 67956033) is ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate.
What is the SMILES notation for ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate?
The canonical SMILES for ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate is CCOC(=O)c1ccc(C#CCN2[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2CO)cc1OC.
What is the InChIKey of ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate?
The InChIKey is AGXLYZLXNZNWIJ-UAYXYYHVSA-N. The full InChI is InChI=1S/C36H36Cl2F2N2O4/c1-6-46-34(44)24-14-12-22(17-30(24)45-5)9-8-16-42-29(20-43)32(25-10-7-11-27(38)33(25)40)36(21-41,31(42)19-35(2,3)4)26-15-13-23(37)18-28(26)39/h7,10-15,17-18,29,31-32,43H,6,16,19-20H2,1-5H3/t29-,31-,32-,36-/m0/s1.
What are the key properties of ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate?
ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate has a molecular weight of 669.60 g/mol, XLogP of 7.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate is sourced from PubChem (CID 67956033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).