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

C44H52ClFN8O5 — CID 134414450

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]hexyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CCCCCCNc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C44H52ClFN8O5/c1-43(2)41(44(3,4)42(43)59-30-11-9-27(24-47)32(45)22-30)51-38(56)28-10-13-36(49-25-28)53-19-17-52(18-20-53)16-8-6-5-7-15-48-34-21-29-26-54(40(58)31(29)23-33(34)46)35-12-14-37(55)50-39(35)57/h9-11,13,21-23,25,35,41-42,48H,5-8,12,14-20,26H2,1-4H3,(H,51,56)(H,50,55,57)
InChIKeyZBFIAHFGBIWSOM-UHFFFAOYSA-N
MW827.40 g/mol
LogP5.91
Rot. Bonds14

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]hexyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 134414450) has the molecular formula C44H52ClFN8O5 and a molecular weight of 827.40 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]hexyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]hexyl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID134414450
Molecular FormulaC44H52ClFN8O5
Molecular Weight827.40 g/mol
Exact Mass826.37
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]hexyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CCCCCCNc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C44H52ClFN8O5/c1-43(2)41(44(3,4)42(43)59-30-11-9-27(24-47)32(45)22-30)51-38(56)28-10-13-36(49-25-28)53-19-17-52(18-20-53)16-8-6-5-7-15-48-34-21-29-26-54(40(58)31(29)23-33(34)46)35-12-14-37(55)50-39(35)57/h9-11,13,21-23,25,35,41-42,48H,5-8,12,14-20,26H2,1-4H3,(H,51,56)(H,50,55,57)
InChIKeyZBFIAHFGBIWSOM-UHFFFAOYSA-N
XLogP5.91
TPSA160.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.40
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]hexyl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]hexyl]piperazin-1-yl]pyridine-3-carboxamide (CID 134414450) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]hexyl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]hexyl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]hexyl]piperazin-1-yl]pyridine-3-carboxamide is CC1(C)C(NC(=O)c2ccc(N3CCN(CCCCCCNc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)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-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]hexyl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is ZBFIAHFGBIWSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52ClFN8O5/c1-43(2)41(44(3,4)42(43)59-30-11-9-27(24-47)32(45)22-30)51-38(56)28-10-13-36(49-25-28)53-19-17-52(18-20-53)16-8-6-5-7-15-48-34-21-29-26-54(40(58)31(29)23-33(34)46)35-12-14-37(55)50-39(35)57/h9-11,13,21-23,25,35,41-42,48H,5-8,12,14-20,26H2,1-4H3,(H,51,56)(H,50,55,57).
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]hexyl]piperazin-1-yl]pyridine-3-carboxamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]hexyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 827.40 g/mol, XLogP of 5.91, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]amino]hexyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134414450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).