4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride

C47H57Cl2FN8O10S — CID 163654298

IUPAC4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.O=C1CCC(N2Cc3c(NC(=O)COCCNCCOCCOCCOCCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C47H56ClFN8O10S.ClH/c48-35-6-3-8-38(42(35)49)67-32-12-14-47(15-13-32,28-31-4-1-9-39(53-31)55-46-52-19-27-68-46)45(62)51-18-22-64-24-26-65-25-23-63-20-16-50-17-21-66-30-41(59)54-36-7-2-5-33-34(36)29-57(44(33)61)37-10-11-40(58)56-43(37)60;/h1-9,19,27,32,37,50H,10-18,20-26,28-30H2,(H,51,62)(H,54,59)(H,52,53,55)(H,56,58,60);1H
InChIKeyILDYOWFZHYTCHM-UHFFFAOYSA-N
MW1015.99 g/mol
LogP5.22
Rot. Bonds26

About 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride

4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 163654298) has the molecular formula C47H57Cl2FN8O10S and a molecular weight of 1015.99 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID163654298
Molecular FormulaC47H57Cl2FN8O10S
Molecular Weight1015.99 g/mol
Exact Mass1014.33
IUPAC Name4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.O=C1CCC(N2Cc3c(NC(=O)COCCNCCOCCOCCOCCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C47H56ClFN8O10S.ClH/c48-35-6-3-8-38(42(35)49)67-32-12-14-47(15-13-32,28-31-4-1-9-39(53-31)55-46-52-19-27-68-46)45(62)51-18-22-64-24-26-65-25-23-63-20-16-50-17-21-66-30-41(59)54-36-7-2-5-33-34(36)29-57(44(33)61)37-10-11-40(58)56-43(37)60;/h1-9,19,27,32,37,50H,10-18,20-26,28-30H2,(H,51,62)(H,54,59)(H,52,53,55)(H,56,58,60);1H
InChIKeyILDYOWFZHYTCHM-UHFFFAOYSA-N
XLogP5.22
TPSA220.67 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.99
LogP ≤ 55.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride (CID 163654298) is 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride is Cl.O=C1CCC(N2Cc3c(NC(=O)COCCNCCOCCOCCOCCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is ILDYOWFZHYTCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56ClFN8O10S.ClH/c48-35-6-3-8-38(42(35)49)67-32-12-14-47(15-13-32,28-31-4-1-9-39(53-31)55-46-52-19-27-68-46)45(62)51-18-22-64-24-26-65-25-23-63-20-16-50-17-21-66-30-41(59)54-36-7-2-5-33-34(36)29-57(44(33)61)37-10-11-40(58)56-43(37)60;/h1-9,19,27,32,37,50H,10-18,20-26,28-30H2,(H,51,62)(H,54,59)(H,52,53,55)(H,56,58,60);1H.
What are the key properties of 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride?
4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 1015.99 g/mol, XLogP of 5.22, 26 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 163654298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).