(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

C28H34Cl2FN3O4 — CID 45138199

IUPAC(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
SMILESCOc1ccc(Cl)cc1[C@H]1[C@H](C(=O)NCC[C@H](O)CO)N[C@@H](CC(C)(C)C)[C@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C28H34Cl2FN3O4/c1-27(2,3)13-23-28(15-32,20-7-5-17(30)12-21(20)31)24(19-11-16(29)6-8-22(19)38-4)25(34-23)26(37)33-10-9-18(36)14-35/h5-8,11-12,18,23-25,34-36H,9-10,13-14H2,1-4H3,(H,33,37)/t18-,23-,24-,25+,28-/m0/s1
InChIKeyVJFMTMONWOBAAM-JRHHDDRRSA-N
MW566.50 g/mol
LogP4.32
Rot. Bonds9

About (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

(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 (PubChem CID 45138199) has the molecular formula C28H34Cl2FN3O4 and a molecular weight of 566.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID45138199
Molecular FormulaC28H34Cl2FN3O4
Molecular Weight566.50 g/mol
Exact Mass565.19
IUPAC Name(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
SMILESCOc1ccc(Cl)cc1[C@H]1[C@H](C(=O)NCC[C@H](O)CO)N[C@@H](CC(C)(C)C)[C@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C28H34Cl2FN3O4/c1-27(2,3)13-23-28(15-32,20-7-5-17(30)12-21(20)31)24(19-11-16(29)6-8-22(19)38-4)25(34-23)26(37)33-10-9-18(36)14-35/h5-8,11-12,18,23-25,34-36H,9-10,13-14H2,1-4H3,(H,33,37)/t18-,23-,24-,25+,28-/m0/s1
InChIKeyVJFMTMONWOBAAM-JRHHDDRRSA-N
XLogP4.32
TPSA114.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.50
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(Cl)cc1[C@H]1[C@H](C(=O)NCC[C@H](O)CO)N[C@@H](CC(C)(C)C)[C@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of (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?
The InChIKey is VJFMTMONWOBAAM-JRHHDDRRSA-N. The full InChI is InChI=1S/C28H34Cl2FN3O4/c1-27(2,3)13-23-28(15-32,20-7-5-17(30)12-21(20)31)24(19-11-16(29)6-8-22(19)38-4)25(34-23)26(37)33-10-9-18(36)14-35/h5-8,11-12,18,23-25,34-36H,9-10,13-14H2,1-4H3,(H,33,37)/t18-,23-,24-,25+,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 566.50 g/mol, XLogP of 4.32, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 45138199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).