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

C41H43ClFN7O8S — CID 148853337

IUPAC4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
SMILESO=C1CCC(N2Cc3c(NC(=O)COCCOCCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C41H43ClFN7O8S/c42-29-6-3-8-32(36(29)43)58-26-12-14-41(15-13-26,22-25-4-1-9-33(46-25)48-40-45-17-21-59-40)39(55)44-16-18-56-19-20-57-24-35(52)47-30-7-2-5-27-28(30)23-50(38(27)54)31-10-11-34(51)49-37(31)53/h1-9,17,21,26,31H,10-16,18-20,22-24H2,(H,44,55)(H,47,52)(H,45,46,48)(H,49,51,53)
InChIKeyOXWPQXQVCVVBON-UHFFFAOYSA-N
MW848.35 g/mol
LogP5.17
Rot. Bonds17

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

4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide (PubChem CID 148853337) has the molecular formula C41H43ClFN7O8S and a molecular weight of 848.35 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
PubChem CID148853337
Molecular FormulaC41H43ClFN7O8S
Molecular Weight848.35 g/mol
Exact Mass847.26
IUPAC Name4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
SMILESO=C1CCC(N2Cc3c(NC(=O)COCCOCCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C41H43ClFN7O8S/c42-29-6-3-8-32(36(29)43)58-26-12-14-41(15-13-26,22-25-4-1-9-33(46-25)48-40-45-17-21-59-40)39(55)44-16-18-56-19-20-57-24-35(52)47-30-7-2-5-27-28(30)23-50(38(27)54)31-10-11-34(51)49-37(31)53/h1-9,17,21,26,31H,10-16,18-20,22-24H2,(H,44,55)(H,47,52)(H,45,46,48)(H,49,51,53)
InChIKeyOXWPQXQVCVVBON-UHFFFAOYSA-N
XLogP5.17
TPSA190.18 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.35
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide 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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide (CID 148853337) is 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide is O=C1CCC(N2Cc3c(NC(=O)COCCOCCNC(=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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is OXWPQXQVCVVBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43ClFN7O8S/c42-29-6-3-8-32(36(29)43)58-26-12-14-41(15-13-26,22-25-4-1-9-33(46-25)48-40-45-17-21-59-40)39(55)44-16-18-56-19-20-57-24-35(52)47-30-7-2-5-27-28(30)23-50(38(27)54)31-10-11-34(51)49-37(31)53/h1-9,17,21,26,31H,10-16,18-20,22-24H2,(H,44,55)(H,47,52)(H,45,46,48)(H,49,51,53).
What are the key properties of 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?
4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 848.35 g/mol, XLogP of 5.17, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 148853337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).