(2R,3R,4R,5S)-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

C27H31Cl2F2N3O3 — CID 59249349

IUPAC(2R,3R,4R,5S)-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1c(F)cc(Cl)cc1F
InChIInChI=1S/C27H31Cl2F2N3O3/c1-26(2,3)12-21-27(14-32,23-19(30)10-17(29)11-20(23)31)22(15-5-4-6-16(28)9-15)24(34-21)25(37)33-8-7-18(36)13-35/h4-6,9-11,18,21-22,24,34-36H,7-8,12-13H2,1-3H3,(H,33,37)/t18-,21-,22-,24+,27-/m0/s1
InChIKeyICIUHGIPZLFEDJ-HOGKWAGMSA-N
MW554.47 g/mol
LogP4.45
Rot. Bonds8

About (2R,3R,4R,5S)-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

(2R,3R,4R,5S)-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 59249349) has the molecular formula C27H31Cl2F2N3O3 and a molecular weight of 554.47 g/mol. Its IUPAC name is (2R,3R,4R,5S)-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4R,5S)-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
PubChem CID59249349
Molecular FormulaC27H31Cl2F2N3O3
Molecular Weight554.47 g/mol
Exact Mass553.17
IUPAC Name(2R,3R,4R,5S)-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1c(F)cc(Cl)cc1F
InChIInChI=1S/C27H31Cl2F2N3O3/c1-26(2,3)12-21-27(14-32,23-19(30)10-17(29)11-20(23)31)22(15-5-4-6-16(28)9-15)24(34-21)25(37)33-8-7-18(36)13-35/h4-6,9-11,18,21-22,24,34-36H,7-8,12-13H2,1-3H3,(H,33,37)/t18-,21-,22-,24+,27-/m0/s1
InChIKeyICIUHGIPZLFEDJ-HOGKWAGMSA-N
XLogP4.45
TPSA105.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.47
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249347
(2S,3S,4S,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 67296819
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249410
(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-(3,3-dimethylbutyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249291
3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 86640350
3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 86653585
3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-ethylbutyl)pyrrolidine-2-carboxamide
CID 75096185
(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide
CID 67297214
(2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide
CID 129059424
3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-methylphenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 86640375
(2R,3S,4R,5S)-5-(4-amino-2,2-dimethylbutyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
CID 59249466
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-cyclopropyl-2-methylpropyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
CID 59249450

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3R,4R,5S)-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 59249349) is (2R,3R,4R,5S)-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3R,4R,5S)-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3R,4R,5S)-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1c(F)cc(Cl)cc1F.
What is the InChIKey of (2R,3R,4R,5S)-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is ICIUHGIPZLFEDJ-HOGKWAGMSA-N. The full InChI is InChI=1S/C27H31Cl2F2N3O3/c1-26(2,3)12-21-27(14-32,23-19(30)10-17(29)11-20(23)31)22(15-5-4-6-16(28)9-15)24(34-21)25(37)33-8-7-18(36)13-35/h4-6,9-11,18,21-22,24,34-36H,7-8,12-13H2,1-3H3,(H,33,37)/t18-,21-,22-,24+,27-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
(2R,3R,4R,5S)-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 554.47 g/mol, XLogP of 4.45, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59249349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).