N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutylamino]ethylamino]-4-fluoropyridine-3-carboxamide

C40H43ClFN7O7 — CID 134441271

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutylamino]ethylamino]-4-fluoropyridine-3-carboxamide
SMILESCC1(C)C(NC(=O)c2cnc(NCCNCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2F)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C40H43ClFN7O7/c1-39(2)37(40(3,4)38(39)56-24-8-7-22(20-43)28(41)18-24)48-33(51)27-21-46-31(19-29(27)42)45-15-14-44-13-5-6-16-55-23-9-10-25-26(17-23)36(54)49(35(25)53)30-11-12-32(50)47-34(30)52/h7-10,17-19,21,30,37-38,44H,5-6,11-16H2,1-4H3,(H,45,46)(H,48,51)(H,47,50,52)
InChIKeyCCHYUHIFNGHPTE-UHFFFAOYSA-N
MW788.28 g/mol
LogP4.62
Rot. Bonds15

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutylamino]ethylamino]-4-fluoropyridine-3-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutylamino]ethylamino]-4-fluoropyridine-3-carboxamide (PubChem CID 134441271) has the molecular formula C40H43ClFN7O7 and a molecular weight of 788.28 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutylamino]ethylamino]-4-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutylamino]ethylamino]-4-fluoropyridine-3-carboxamide
PubChem CID134441271
Molecular FormulaC40H43ClFN7O7
Molecular Weight788.28 g/mol
Exact Mass787.29
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutylamino]ethylamino]-4-fluoropyridine-3-carboxamide
SMILESCC1(C)C(NC(=O)c2cnc(NCCNCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2F)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C40H43ClFN7O7/c1-39(2)37(40(3,4)38(39)56-24-8-7-22(20-43)28(41)18-24)48-33(51)27-21-46-31(19-29(27)42)45-15-14-44-13-5-6-16-55-23-9-10-25-26(17-23)36(54)49(35(25)53)30-11-12-32(50)47-34(30)52/h7-10,17-19,21,30,37-38,44H,5-6,11-16H2,1-4H3,(H,45,46)(H,48,51)(H,47,50,52)
InChIKeyCCHYUHIFNGHPTE-UHFFFAOYSA-N
XLogP4.62
TPSA191.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.28
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutylamino]ethylamino]-4-fluoropyridine-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-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutylamino]ethylamino]-4-fluoropyridine-3-carboxamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutylamino]ethylamino]-4-fluoropyridine-3-carboxamide (CID 134441271) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutylamino]ethylamino]-4-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutylamino]ethylamino]-4-fluoropyridine-3-carboxamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutylamino]ethylamino]-4-fluoropyridine-3-carboxamide is CC1(C)C(NC(=O)c2cnc(NCCNCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2F)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-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutylamino]ethylamino]-4-fluoropyridine-3-carboxamide?
The InChIKey is CCHYUHIFNGHPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43ClFN7O7/c1-39(2)37(40(3,4)38(39)56-24-8-7-22(20-43)28(41)18-24)48-33(51)27-21-46-31(19-29(27)42)45-15-14-44-13-5-6-16-55-23-9-10-25-26(17-23)36(54)49(35(25)53)30-11-12-32(50)47-34(30)52/h7-10,17-19,21,30,37-38,44H,5-6,11-16H2,1-4H3,(H,45,46)(H,48,51)(H,47,50,52).
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutylamino]ethylamino]-4-fluoropyridine-3-carboxamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutylamino]ethylamino]-4-fluoropyridine-3-carboxamide has a molecular weight of 788.28 g/mol, XLogP of 4.62, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutylamino]ethylamino]-4-fluoropyridine-3-carboxamide is sourced from PubChem (CID 134441271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).