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

C34H37Cl2F2N3O4 — CID 59249366

IUPAC(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC(C)(C)C[C@@H]2N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c3cccc(Cl)c3F)[C@@]2(C#N)c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C34H37Cl2F2N3O4/c1-33(2,16-20-7-10-23(45-3)11-8-20)17-28-34(19-39,25-12-9-21(35)15-27(25)37)29(24-5-4-6-26(36)30(24)38)31(41-28)32(44)40-14-13-22(43)18-42/h4-12,15,22,28-29,31,41-43H,13-14,16-18H2,1-3H3,(H,40,44)/t22-,28-,29-,31+,34-/m0/s1
InChIKeyFVJZNXFDNSKOIS-SGSDLCPRSA-N
MW660.59 g/mol
LogP5.68
Rot. Bonds12

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

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide (PubChem CID 59249366) has the molecular formula C34H37Cl2F2N3O4 and a molecular weight of 660.59 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide
PubChem CID59249366
Molecular FormulaC34H37Cl2F2N3O4
Molecular Weight660.59 g/mol
Exact Mass659.21
IUPAC Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC(C)(C)C[C@@H]2N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c3cccc(Cl)c3F)[C@@]2(C#N)c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C34H37Cl2F2N3O4/c1-33(2,16-20-7-10-23(45-3)11-8-20)17-28-34(19-39,25-12-9-21(35)15-27(25)37)29(24-5-4-6-26(36)30(24)38)31(41-28)32(44)40-14-13-22(43)18-42/h4-12,15,22,28-29,31,41-43H,13-14,16-18H2,1-3H3,(H,40,44)/t22-,28-,29-,31+,34-/m0/s1
InChIKeyFVJZNXFDNSKOIS-SGSDLCPRSA-N
XLogP5.68
TPSA114.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.59
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

benzyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate
CID 45137283
(2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 45138199
(2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 45138354
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-1-(2-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide
CID 56603183
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide
CID 56603240
(2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxamide
CID 56603470
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxamide
CID 59249240
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
CID 59249446
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249501
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylic acid
CID 59249560
[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate
CID 67296785
rac-(2R,3S,4R,5S)-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-propyl]-pyrrolidine-2-carboxylic acid ((S)-3,4-dihydroxy-butyl)-amide
CID 67296814

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-N-[(3S)-3,4-dihydroxybutyl]-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide (CID 59249366) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]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-N-[(3S)-3,4-dihydroxybutyl]-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide is COc1ccc(CC(C)(C)C[C@@H]2N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c3cccc(Cl)c3F)[C@@]2(C#N)c2ccc(Cl)cc2F)cc1.
What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide?
The InChIKey is FVJZNXFDNSKOIS-SGSDLCPRSA-N. The full InChI is InChI=1S/C34H37Cl2F2N3O4/c1-33(2,16-20-7-10-23(45-3)11-8-20)17-28-34(19-39,25-12-9-21(35)15-27(25)37)29(24-5-4-6-26(36)30(24)38)31(41-28)32(44)40-14-13-22(43)18-42/h4-12,15,22,28-29,31,41-43H,13-14,16-18H2,1-3H3,(H,40,44)/t22-,28-,29-,31+,34-/m0/s1.
What are the key properties of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide?
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide has a molecular weight of 660.59 g/mol, XLogP of 5.68, 12 rotatable bonds, 4 hydrogen bond donors, and 6 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-N-[(3S)-3,4-dihydroxybutyl]-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59249366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).