(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pyrrolidine-3-carbonitrile

C29H36Cl2F2N2O5 — CID 57410957

IUPAC(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pyrrolidine-3-carbonitrile
SMILESCC(C)(C)C[C@@H]1N(CC[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C29H36Cl2F2N2O5/c1-28(2,3)12-24-29(15-34,18-8-7-16(30)11-20(18)32)25(17-5-4-6-19(31)26(17)33)21(13-36)35(24)10-9-22(38)27(40)23(39)14-37/h4-8,11,21-25,27,36-40H,9-10,12-14H2,1-3H3/t21-,22+,23+,24-,25-,27-,29-/m0/s1
InChIKeyGKEXEFLDJOZMJL-IMWJYSHXSA-N
MW601.52 g/mol
LogP3.76
Rot. Bonds10

About (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pyrrolidine-3-carbonitrile

(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pyrrolidine-3-carbonitrile (PubChem CID 57410957) has the molecular formula C29H36Cl2F2N2O5 and a molecular weight of 601.52 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-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]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-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pyrrolidine-3-carbonitrile
PubChem CID57410957
Molecular FormulaC29H36Cl2F2N2O5
Molecular Weight601.52 g/mol
Exact Mass600.20
IUPAC Name(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pyrrolidine-3-carbonitrile
SMILESCC(C)(C)C[C@@H]1N(CC[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C29H36Cl2F2N2O5/c1-28(2,3)12-24-29(15-34,18-8-7-16(30)11-20(18)32)25(17-5-4-6-19(31)26(17)33)21(13-36)35(24)10-9-22(38)27(40)23(39)14-37/h4-8,11,21-25,27,36-40H,9-10,12-14H2,1-3H3/t21-,22+,23+,24-,25-,27-,29-/m0/s1
InChIKeyGKEXEFLDJOZMJL-IMWJYSHXSA-N
XLogP3.76
TPSA128.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.52
LogP ≤ 53.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pyrrolidine-3-carbonitrile with MolForge

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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-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]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-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pyrrolidine-3-carbonitrile (CID 57410957) is (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]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-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]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-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pyrrolidine-3-carbonitrile is CC(C)(C)C[C@@H]1N(CC[C@@H](O)[C@H](O)[C@H](O)CO)[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-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pyrrolidine-3-carbonitrile?
The InChIKey is GKEXEFLDJOZMJL-IMWJYSHXSA-N. The full InChI is InChI=1S/C29H36Cl2F2N2O5/c1-28(2,3)12-24-29(15-34,18-8-7-16(30)11-20(18)32)25(17-5-4-6-19(31)26(17)33)21(13-36)35(24)10-9-22(38)27(40)23(39)14-37/h4-8,11,21-25,27,36-40H,9-10,12-14H2,1-3H3/t21-,22+,23+,24-,25-,27-,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-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pyrrolidine-3-carbonitrile?
(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pyrrolidine-3-carbonitrile has a molecular weight of 601.52 g/mol, XLogP of 3.76, 10 rotatable bonds, 5 hydrogen bond donors, and 7 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-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 57410957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).