(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxamide

C30H28Cl2F3N3O2 — CID 66688065

IUPAC(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(F)c1
InChIInChI=1S/C30H28Cl2F3N3O2/c1-29(2,3)14-24-30(15-36,19-10-8-16(31)12-21(19)33)25(18-6-5-7-20(32)26(18)35)27(38-24)28(39)37-23-11-9-17(40-4)13-22(23)34/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)/t24-,25-,27+,30-/m0/s1
InChIKeyCBFGKZISXZVTAN-GYGMMGKSSA-N
MW590.47 g/mol
LogP7.38
Rot. Bonds6

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 66688065) has the molecular formula C30H28Cl2F3N3O2 and a molecular weight of 590.47 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID66688065
Molecular FormulaC30H28Cl2F3N3O2
Molecular Weight590.47 g/mol
Exact Mass589.15
IUPAC Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(F)c1
InChIInChI=1S/C30H28Cl2F3N3O2/c1-29(2,3)14-24-30(15-36,19-10-8-16(31)12-21(19)33)25(18-6-5-7-20(32)26(18)35)27(38-24)28(39)37-23-11-9-17(40-4)13-22(23)34/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)/t24-,25-,27+,30-/m0/s1
InChIKeyCBFGKZISXZVTAN-GYGMMGKSSA-N
XLogP7.38
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.47
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2R)-N-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(4-cyanophenyl)-2-[(4-methoxyphenyl)carbamoylamino]propanamide
CID 145956276
(2S)-N-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(4-cyanophenyl)-2-[(4-methoxyphenyl)carbamoylamino]propanamide
CID 145956361
(2R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 168298561
(2R)-1-[2-(4-chlorophenyl)-2-methylpropanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 168298725
(2R)-1-[1-(3-chlorophenyl)cyclopentanecarbonyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 168298946
(2R)-1-[1-(4-chlorophenyl)cyclopentanecarbonyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 168298952
(2R)-1-[1-(4-chlorophenyl)cyclopentanecarbonyl]-N-(4-methoxyphenyl)piperidine-2-carboxamide
CID 168299003
(2R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 168299493
US20230348426, Example 341
CID 169490332
N-(5-chloro-2-{1-[(4-methoxyphenyl)amino]-2,2,2-trifluoroethyl}benzyl)-L-prolinamide
CID 23560081
6-chloro-3-[(3-chlorophenyl)methyl]-3-[4-(difluoromethoxy)anilino]-1H-indol-2-one
CID 24950438
(2R,3S,4R,5S)-4-(4-Chloro-2-fluoro-phenyl)-3-(3-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carboxylic acid (4-carbamoyl-2-methoxy-phenyl)-amide
CID 53357229

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxamide (CID 66688065) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxamide is COc1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(F)c1.
What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is CBFGKZISXZVTAN-GYGMMGKSSA-N. The full InChI is InChI=1S/C30H28Cl2F3N3O2/c1-29(2,3)14-24-30(15-36,19-10-8-16(31)12-21(19)33)25(18-6-5-7-20(32)26(18)35)27(38-24)28(39)37-23-11-9-17(40-4)13-22(23)34/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)/t24-,25-,27+,30-/m0/s1.
What are the key properties of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxamide?
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 590.47 g/mol, XLogP of 7.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 66688065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).