(2R,4S)-4-(3-chloro-4-cyanophenoxy)-N-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]pyrrolidine-2-carboxamide

C39H41ClN10O6 — CID 166998536

About (2R,4S)-4-(3-chloro-4-cyanophenoxy)-N-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]pyrrolidine-2-carboxamide

(2R,4S)-4-(3-chloro-4-cyanophenoxy)-N-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 166998536) has the molecular formula C39H41ClN10O6 and a molecular weight of 781.27 g/mol. Its IUPAC name is (2R,4S)-4-(3-chloro-4-cyanophenoxy)-N-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-4-(3-chloro-4-cyanophenoxy)-N-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 166998536
• Molecular Formula: C39H41ClN10O6
• Molecular Weight: 781.27 g/mol
• Exact Mass: 780.29
• IUPAC Name: (2R,4S)-4-(3-chloro-4-cyanophenoxy)-N-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]pyrrolidine-2-carboxamide
• SMILES: N#Cc1ccc(O[C@@H]2CN[C@@H](C(=O)Nc3ccc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nn3)C2)cc1Cl
• InChI: InChI=1S/C39H41ClN10O6/c40-30-18-26(3-1-24(30)20-41)56-27-19-31(42-21-27)36(52)43-33-6-7-34(46-45-33)49-11-9-23(10-12-49)22-47-13-15-48(16-14-47)25-2-4-28-29(17-25)39(55)50(38(28)54)32-5-8-35(51)44-37(32)53/h1-4,6-7,17-18,23,27,31-32,42H,5,8-16,19,21-22H2,(H,43,45,52)(H,44,51,53)/t27-,31+,32?/m0/s1
• InChIKey: CJSSVVFSNWFBPL-HZGDRLBISA-N
• XLogP: 2.19
• TPSA: 193.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.27
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(3-chloro-4-cyanophenoxy)-N-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4S)-4-(3-chloro-4-cyanophenoxy)-N-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]pyrrolidine-2-carboxamide (CID 166998536) is (2R,4S)-4-(3-chloro-4-cyanophenoxy)-N-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4S)-4-(3-chloro-4-cyanophenoxy)-N-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4S)-4-(3-chloro-4-cyanophenoxy)-N-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]pyrrolidine-2-carboxamide is N#Cc1ccc(O[C@@H]2CN[C@@H](C(=O)Nc3ccc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nn3)C2)cc1Cl.

What is the InChIKey of (2R,4S)-4-(3-chloro-4-cyanophenoxy)-N-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is CJSSVVFSNWFBPL-HZGDRLBISA-N. The full InChI is InChI=1S/C39H41ClN10O6/c40-30-18-26(3-1-24(30)20-41)56-27-19-31(42-21-27)36(52)43-33-6-7-34(46-45-33)49-11-9-23(10-12-49)22-47-13-15-48(16-14-47)25-2-4-28-29(17-25)39(55)50(38(28)54)32-5-8-35(51)44-37(32)53/h1-4,6-7,17-18,23,27,31-32,42H,5,8-16,19,21-22H2,(H,43,45,52)(H,44,51,53)/t27-,31+,32?/m0/s1.

What are the key properties of (2R,4S)-4-(3-chloro-4-cyanophenoxy)-N-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]pyrrolidine-2-carboxamide?

(2R,4S)-4-(3-chloro-4-cyanophenoxy)-N-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 781.27 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-(3-chloro-4-cyanophenoxy)-N-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166998536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).