(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-(3-trimethylsilylprop-2-ynyl)pyrrolidine-3-carbonitrile

C29H34Cl2F2N2OSi — CID 57411188

IUPAC(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-(3-trimethylsilylprop-2-ynyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(C)C[C@@H]1N(CC#C[Si](C)(C)C)[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C29H34Cl2F2N2OSi/c1-28(2,3)16-25-29(18-34,21-12-11-19(30)15-23(21)32)26(20-9-7-10-22(31)27(20)33)24(17-36)35(25)13-8-14-37(4,5)6/h7,9-12,15,24-26,36H,13,16-17H2,1-6H3/t24-,25-,26-,29-/m0/s1
InChIKeyCSRHWGGXXTZMLO-VZTVMPNDSA-N
MW563.59 g/mol
LogP7.18
Rot. Bonds5

About (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-(3-trimethylsilylprop-2-ynyl)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-trimethylsilylprop-2-ynyl)pyrrolidine-3-carbonitrile (PubChem CID 57411188) has the molecular formula C29H34Cl2F2N2OSi and a molecular weight of 563.59 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-trimethylsilylprop-2-ynyl)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-trimethylsilylprop-2-ynyl)pyrrolidine-3-carbonitrile
PubChem CID57411188
Molecular FormulaC29H34Cl2F2N2OSi
Molecular Weight563.59 g/mol
Exact Mass562.18
IUPAC Name(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-(3-trimethylsilylprop-2-ynyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(C)C[C@@H]1N(CC#C[Si](C)(C)C)[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C29H34Cl2F2N2OSi/c1-28(2,3)16-25-29(18-34,21-12-11-19(30)15-23(21)32)26(20-9-7-10-22(31)27(20)33)24(17-36)35(25)13-8-14-37(4,5)6/h7,9-12,15,24-26,36H,13,16-17H2,1-6H3/t24-,25-,26-,29-/m0/s1
InChIKeyCSRHWGGXXTZMLO-VZTVMPNDSA-N
XLogP7.18
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.59
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-trimethylsilylprop-2-ynyl)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-trimethylsilylprop-2-ynyl)pyrrolidine-3-carbonitrile (CID 57411188) is (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-(3-trimethylsilylprop-2-ynyl)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-trimethylsilylprop-2-ynyl)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-trimethylsilylprop-2-ynyl)pyrrolidine-3-carbonitrile is CC(C)(C)C[C@@H]1N(CC#C[Si](C)(C)C)[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
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-trimethylsilylprop-2-ynyl)pyrrolidine-3-carbonitrile?
The InChIKey is CSRHWGGXXTZMLO-VZTVMPNDSA-N. The full InChI is InChI=1S/C29H34Cl2F2N2OSi/c1-28(2,3)16-25-29(18-34,21-12-11-19(30)15-23(21)32)26(20-9-7-10-22(31)27(20)33)24(17-36)35(25)13-8-14-37(4,5)6/h7,9-12,15,24-26,36H,13,16-17H2,1-6H3/t24-,25-,26-,29-/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-trimethylsilylprop-2-ynyl)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-trimethylsilylprop-2-ynyl)pyrrolidine-3-carbonitrile has a molecular weight of 563.59 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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-trimethylsilylprop-2-ynyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 57411188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).