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

C42H45ClFN7O7 — CID 134413967

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]piperazin-1-yl]-4-fluoropyridine-3-carboxamide
SMILESCC1(C)C(NC(=O)c2cnc(N3CCN(CCCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2F)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C42H45ClFN7O7/c1-41(2)39(42(3,4)40(41)58-26-8-7-24(22-45)30(43)20-26)48-35(53)29-23-46-33(21-31(29)44)50-16-14-49(15-17-50)13-5-6-18-57-25-9-10-27-28(19-25)38(56)51(37(27)55)32-11-12-34(52)47-36(32)54/h7-10,19-21,23,32,39-40H,5-6,11-18H2,1-4H3,(H,48,53)(H,47,52,54)
InChIKeyRYWYWIRHAHXFNG-UHFFFAOYSA-N
MW814.31 g/mol
LogP4.74
Rot. Bonds12

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]piperazin-1-yl]-4-fluoropyridine-3-carboxamide (PubChem CID 134413967) has the molecular formula C42H45ClFN7O7 and a molecular weight of 814.31 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]piperazin-1-yl]-4-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]piperazin-1-yl]-4-fluoropyridine-3-carboxamide
PubChem CID134413967
Molecular FormulaC42H45ClFN7O7
Molecular Weight814.31 g/mol
Exact Mass813.31
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]piperazin-1-yl]-4-fluoropyridine-3-carboxamide
SMILESCC1(C)C(NC(=O)c2cnc(N3CCN(CCCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2F)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C42H45ClFN7O7/c1-41(2)39(42(3,4)40(41)58-26-8-7-24(22-45)30(43)20-26)48-35(53)29-23-46-33(21-31(29)44)50-16-14-49(15-17-50)13-5-6-18-57-25-9-10-27-28(19-25)38(56)51(37(27)55)32-11-12-34(52)47-36(32)54/h7-10,19-21,23,32,39-40H,5-6,11-18H2,1-4H3,(H,48,53)(H,47,52,54)
InChIKeyRYWYWIRHAHXFNG-UHFFFAOYSA-N
XLogP4.74
TPSA174.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.31
LogP ≤ 54.74
H-Bond Donors ≤ 52
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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]piperazin-1-yl]-4-fluoropyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]piperazin-1-yl]-4-fluoropyridine-3-carboxamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]piperazin-1-yl]-4-fluoropyridine-3-carboxamide (CID 134413967) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]piperazin-1-yl]-4-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]piperazin-1-yl]-4-fluoropyridine-3-carboxamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]piperazin-1-yl]-4-fluoropyridine-3-carboxamide is CC1(C)C(NC(=O)c2cnc(N3CCN(CCCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]piperazin-1-yl]-4-fluoropyridine-3-carboxamide?
The InChIKey is RYWYWIRHAHXFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45ClFN7O7/c1-41(2)39(42(3,4)40(41)58-26-8-7-24(22-45)30(43)20-26)48-35(53)29-23-46-33(21-31(29)44)50-16-14-49(15-17-50)13-5-6-18-57-25-9-10-27-28(19-25)38(56)51(37(27)55)32-11-12-34(52)47-36(32)54/h7-10,19-21,23,32,39-40H,5-6,11-18H2,1-4H3,(H,48,53)(H,47,52,54).
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]piperazin-1-yl]-4-fluoropyridine-3-carboxamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]piperazin-1-yl]-4-fluoropyridine-3-carboxamide has a molecular weight of 814.31 g/mol, XLogP of 4.74, 12 rotatable bonds, 2 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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]piperazin-1-yl]-4-fluoropyridine-3-carboxamide is sourced from PubChem (CID 134413967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).