(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]pentylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide

C50H52Cl2F2N6O5 — CID 167533585

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]pentylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]pentylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide (PubChem CID 167533585) has the molecular formula C50H52Cl2F2N6O5 and a molecular weight of 925.90 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]pentylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]pentylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide
• PubChem CID: 167533585
• Molecular Formula: C50H52Cl2F2N6O5
• Molecular Weight: 925.90 g/mol
• Exact Mass: 924.33
• IUPAC Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]pentylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide
• SMILES: C=C1c2cccc(CCCCCNC(=O)c3ccc(NC(=O)[C@@H]4N[C@@H](CC(C)(C)C)[C@](C#N)(c5ccc(Cl)cc5F)[C@H]4c4cccc(Cl)c4F)c(OC)c3)c2CN1C1CCC(=O)NC1=O
• InChI: InChI=1S/C50H52Cl2F2N6O5/c1-28-32-13-9-12-29(34(32)26-60(28)39-20-21-42(61)59-47(39)63)11-7-6-8-22-56-46(62)30-16-19-38(40(23-30)65-5)57-48(64)45-43(33-14-10-15-36(52)44(33)54)50(27-55,41(58-45)25-49(2,3)4)35-18-17-31(51)24-37(35)53/h9-10,12-19,23-24,39,41,43,45,58H,1,6-8,11,20-22,25-26H2,2-5H3,(H,56,62)(H,57,64)(H,59,61,63)/t39?,41-,43-,45+,50-/m0/s1
• InChIKey: UZQZZGYUBPAVMT-YOAOIDQVSA-N
• XLogP: 8.97
• TPSA: 152.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.90
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]pentylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]pentylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide (CID 167533585) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]pentylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]pentylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]pentylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide is C=C1c2cccc(CCCCCNC(=O)c3ccc(NC(=O)[C@@H]4N[C@@H](CC(C)(C)C)[C@](C#N)(c5ccc(Cl)cc5F)[C@H]4c4cccc(Cl)c4F)c(OC)c3)c2CN1C1CCC(=O)NC1=O.

What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]pentylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide?

The InChIKey is UZQZZGYUBPAVMT-YOAOIDQVSA-N. The full InChI is InChI=1S/C50H52Cl2F2N6O5/c1-28-32-13-9-12-29(34(32)26-60(28)39-20-21-42(61)59-47(39)63)11-7-6-8-22-56-46(62)30-16-19-38(40(23-30)65-5)57-48(64)45-43(33-14-10-15-36(52)44(33)54)50(27-55,41(58-45)25-49(2,3)4)35-18-17-31(51)24-37(35)53/h9-10,12-19,23-24,39,41,43,45,58H,1,6-8,11,20-22,25-26H2,2-5H3,(H,56,62)(H,57,64)(H,59,61,63)/t39?,41-,43-,45+,50-/m0/s1.

What are the key properties of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]pentylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide?

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]pentylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide has a molecular weight of 925.90 g/mol, XLogP of 8.97, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]pentylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167533585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).