(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

C31H34Cl2F2N2O2 — CID 57411192

IUPAC(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
SMILESCc1ccc(CCCN2[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2CO)o1
InChIInChI=1S/C31H34Cl2F2N2O2/c1-19-10-12-21(39-19)7-6-14-37-26(17-38)28(22-8-5-9-24(33)29(22)35)31(18-36,27(37)16-30(2,3)4)23-13-11-20(32)15-25(23)34/h5,8-13,15,26-28,38H,6-7,14,16-17H2,1-4H3/t26-,27-,28-,31-/m0/s1
InChIKeyVQXHQFNCDOEDRS-KFZSMJGVSA-N
MW575.53 g/mol
LogP7.83
Rot. Bonds8

About (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

(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 (PubChem CID 57411192) has the molecular formula C31H34Cl2F2N2O2 and a molecular weight of 575.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57411192
Molecular FormulaC31H34Cl2F2N2O2
Molecular Weight575.53 g/mol
Exact Mass574.20
IUPAC Name(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
SMILESCc1ccc(CCCN2[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2CO)o1
InChIInChI=1S/C31H34Cl2F2N2O2/c1-19-10-12-21(39-19)7-6-14-37-26(17-38)28(22-8-5-9-24(33)29(22)35)31(18-36,27(37)16-30(2,3)4)23-13-11-20(32)15-25(23)34/h5,8-13,15,26-28,38H,6-7,14,16-17H2,1-4H3/t26-,27-,28-,31-/m0/s1
InChIKeyVQXHQFNCDOEDRS-KFZSMJGVSA-N
XLogP7.83
TPSA60.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.53
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate
CID 59249233
(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-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylic acid
CID 59249656
rac-(2R,3S,4R,5S)-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-[2-methyl-2-(5-methyl-furan-2-yl)-propyl]-pyrrolidine-2-carboxylic acid tert-butyl ester
CID 67296927
[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate
CID 67296948
3-(3-Chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylic acid
CID 68619856
[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidin-2-yl] N-[(3S)-3,4-dihydroxybutyl]carbamate
CID 70942206
rac-(2R,3S,4R,5S)-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-[2-methyl-2-(5-methyl-furan-2-yl)-propyl]-pyrrolidine-2-carboxylic acid trifluoroacetic acid
CID 86640438
rac-(2R,3S,4R,5S)-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-[2-methyl-2-(5-methyl-furan-2-yl)-propyl]-pyrrolidine-2-carboxylic acid ((S)-3,4-dihydroxy-butyl)-amide
CID 86640439
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87344801
(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate
CID 87344802

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 57411192) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(CCCN2[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2CO)o1.
What is the InChIKey of (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?
The InChIKey is VQXHQFNCDOEDRS-KFZSMJGVSA-N. The full InChI is InChI=1S/C31H34Cl2F2N2O2/c1-19-10-12-21(39-19)7-6-14-37-26(17-38)28(22-8-5-9-24(33)29(22)35)31(18-36,27(37)16-30(2,3)4)23-13-11-20(32)15-25(23)34/h5,8-13,15,26-28,38H,6-7,14,16-17H2,1-4H3/t26-,27-,28-,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 575.53 g/mol, XLogP of 7.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57411192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).