N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]hexyl]pyridine-3-carboxamide

C44H51ClFN7O5 — CID 175110012

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]hexyl]pyridine-3-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]hexyl]pyridine-3-carboxamide (PubChem CID 175110012) has the molecular formula C44H51ClFN7O5 and a molecular weight of 812.39 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]hexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]hexyl]pyridine-3-carboxamide
• PubChem CID: 175110012
• Molecular Formula: C44H51ClFN7O5
• Molecular Weight: 812.39 g/mol
• Exact Mass: 811.36
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]hexyl]pyridine-3-carboxamide
• SMILES: CC1(C)C(NC(=O)c2ccc(CCCCCCN3CCN(c4cc5c(cc4F)CN([C@@H]4CCC(=O)NC4=O)C5=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C44H51ClFN7O5/c1-43(2)41(44(3,4)42(43)58-31-13-11-27(24-47)33(45)22-31)50-38(55)28-10-12-30(48-25-28)9-7-5-6-8-16-51-17-19-52(20-18-51)36-23-32-29(21-34(36)46)26-53(40(32)57)35-14-15-37(54)49-39(35)56/h10-13,21-23,25,35,41-42H,5-9,14-20,26H2,1-4H3,(H,50,55)(H,49,54,56)/t35-,41?,42?/m1/s1
• InChIKey: FOVMUQPVRBTXCD-JMTUFUMDSA-N
• XLogP: 6.04
• TPSA: 147.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.39
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]hexyl]pyridine-3-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]hexyl]pyridine-3-carboxamide (CID 175110012) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]hexyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]hexyl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]hexyl]pyridine-3-carboxamide is CC1(C)C(NC(=O)c2ccc(CCCCCCN3CCN(c4cc5c(cc4F)CN([C@@H]4CCC(=O)NC4=O)C5=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]hexyl]pyridine-3-carboxamide?

The InChIKey is FOVMUQPVRBTXCD-JMTUFUMDSA-N. The full InChI is InChI=1S/C44H51ClFN7O5/c1-43(2)41(44(3,4)42(43)58-31-13-11-27(24-47)33(45)22-31)50-38(55)28-10-12-30(48-25-28)9-7-5-6-8-16-51-17-19-52(20-18-51)36-23-32-29(21-34(36)46)26-53(40(32)57)35-14-15-37(54)49-39(35)56/h10-13,21-23,25,35,41-42H,5-9,14-20,26H2,1-4H3,(H,50,55)(H,49,54,56)/t35-,41?,42?/m1/s1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]hexyl]pyridine-3-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]hexyl]pyridine-3-carboxamide has a molecular weight of 812.39 g/mol, XLogP of 6.04, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]hexyl]pyridine-3-carboxamide is sourced from PubChem (CID 175110012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).