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

C41H43ClFN7O7S — CID 146944977

IUPAC4-(3-chloro-2-fluorophenoxy)-N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
SMILESO=C1CCC(N2Cc3c(NC(=O)COCCCCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C41H43ClFN7O7S/c42-29-8-5-10-32(36(29)43)57-26-14-16-41(17-15-26,22-25-6-3-11-33(46-25)48-40-45-19-21-58-40)39(55)44-18-1-2-20-56-24-35(52)47-30-9-4-7-27-28(30)23-50(38(27)54)31-12-13-34(51)49-37(31)53/h3-11,19,21,26,31H,1-2,12-18,20,22-24H2,(H,44,55)(H,47,52)(H,45,46,48)(H,49,51,53)
InChIKeyAHPURRKFDXPOBI-UHFFFAOYSA-N
MW832.35 g/mol
LogP5.94
Rot. Bonds16

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

4-(3-chloro-2-fluorophenoxy)-N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide (PubChem CID 146944977) has the molecular formula C41H43ClFN7O7S and a molecular weight of 832.35 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenoxy)-N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-fluorophenoxy)-N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
PubChem CID146944977
Molecular FormulaC41H43ClFN7O7S
Molecular Weight832.35 g/mol
Exact Mass831.26
IUPAC Name4-(3-chloro-2-fluorophenoxy)-N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
SMILESO=C1CCC(N2Cc3c(NC(=O)COCCCCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C41H43ClFN7O7S/c42-29-8-5-10-32(36(29)43)57-26-14-16-41(17-15-26,22-25-6-3-11-33(46-25)48-40-45-19-21-58-40)39(55)44-18-1-2-20-56-24-35(52)47-30-9-4-7-27-28(30)23-50(38(27)54)31-12-13-34(51)49-37(31)53/h3-11,19,21,26,31H,1-2,12-18,20,22-24H2,(H,44,55)(H,47,52)(H,45,46,48)(H,49,51,53)
InChIKeyAHPURRKFDXPOBI-UHFFFAOYSA-N
XLogP5.94
TPSA180.95 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.35
LogP ≤ 55.94
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 4-(3-chloro-2-fluorophenoxy)-N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]-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-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(3-chloro-2-fluorophenoxy)-N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide (CID 146944977) is 4-(3-chloro-2-fluorophenoxy)-N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]-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-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(3-chloro-2-fluorophenoxy)-N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide is O=C1CCC(N2Cc3c(NC(=O)COCCCCNC(=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-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is AHPURRKFDXPOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43ClFN7O7S/c42-29-8-5-10-32(36(29)43)57-26-14-16-41(17-15-26,22-25-6-3-11-33(46-25)48-40-45-19-21-58-40)39(55)44-18-1-2-20-56-24-35(52)47-30-9-4-7-27-28(30)23-50(38(27)54)31-12-13-34(51)49-37(31)53/h3-11,19,21,26,31H,1-2,12-18,20,22-24H2,(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-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?
4-(3-chloro-2-fluorophenoxy)-N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 832.35 g/mol, XLogP of 5.94, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluorophenoxy)-N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 146944977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).