4-(3-chloro-2-fluorophenoxy)-N-[4-[[(1S)-2-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropyl]amino]methyl]cyclobutyl]methoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide

C48H56ClFN8O7S — CID 156882611

IUPAC4-(3-chloro-2-fluorophenoxy)-N-[4-[[(1S)-2-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropyl]amino]methyl]cyclobutyl]methoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
SMILESO=C1CCC(N2Cc3cc(NC(=O)CCNCC4CC[C@@H]4COCCCCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C48H56ClFN8O7S/c49-37-6-4-7-39(43(37)50)65-35-15-18-48(19-16-35,26-34-5-3-8-40(54-34)56-47-53-22-24-66-47)46(63)52-20-1-2-23-64-29-31-10-9-30(31)27-51-21-17-42(60)55-33-11-12-36-32(25-33)28-58(45(36)62)38-13-14-41(59)57-44(38)61/h3-8,11-12,22,24-25,30-31,35,38,51H,1-2,9-10,13-21,23,26-29H2,(H,52,63)(H,55,60)(H,53,54,56)(H,57,59,61)/t30?,31-,35?,38?,48?/m1/s1
InChIKeyGYKMVWZIJADALV-SAVHVWLBSA-N
MW943.54 g/mol
LogP6.94
Rot. Bonds21

About 4-(3-chloro-2-fluorophenoxy)-N-[4-[[(1S)-2-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropyl]amino]methyl]cyclobutyl]methoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide

4-(3-chloro-2-fluorophenoxy)-N-[4-[[(1S)-2-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropyl]amino]methyl]cyclobutyl]methoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide (PubChem CID 156882611) has the molecular formula C48H56ClFN8O7S and a molecular weight of 943.54 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenoxy)-N-[4-[[(1S)-2-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropyl]amino]methyl]cyclobutyl]methoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-fluorophenoxy)-N-[4-[[(1S)-2-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropyl]amino]methyl]cyclobutyl]methoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
PubChem CID156882611
Molecular FormulaC48H56ClFN8O7S
Molecular Weight943.54 g/mol
Exact Mass942.37
IUPAC Name4-(3-chloro-2-fluorophenoxy)-N-[4-[[(1S)-2-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropyl]amino]methyl]cyclobutyl]methoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
SMILESO=C1CCC(N2Cc3cc(NC(=O)CCNCC4CC[C@@H]4COCCCCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C48H56ClFN8O7S/c49-37-6-4-7-39(43(37)50)65-35-15-18-48(19-16-35,26-34-5-3-8-40(54-34)56-47-53-22-24-66-47)46(63)52-20-1-2-23-64-29-31-10-9-30(31)27-51-21-17-42(60)55-33-11-12-36-32(25-33)28-58(45(36)62)38-13-14-41(59)57-44(38)61/h3-8,11-12,22,24-25,30-31,35,38,51H,1-2,9-10,13-21,23,26-29H2,(H,52,63)(H,55,60)(H,53,54,56)(H,57,59,61)/t30?,31-,35?,38?,48?/m1/s1
InChIKeyGYKMVWZIJADALV-SAVHVWLBSA-N
XLogP6.94
TPSA192.98 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.54
LogP ≤ 56.94
H-Bond Donors ≤ 55
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-[4-[[(1S)-2-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropyl]amino]methyl]cyclobutyl]methoxy]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-[[(1S)-2-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropyl]amino]methyl]cyclobutyl]methoxy]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-[[(1S)-2-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropyl]amino]methyl]cyclobutyl]methoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide (CID 156882611) is 4-(3-chloro-2-fluorophenoxy)-N-[4-[[(1S)-2-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropyl]amino]methyl]cyclobutyl]methoxy]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-[[(1S)-2-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropyl]amino]methyl]cyclobutyl]methoxy]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-[[(1S)-2-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropyl]amino]methyl]cyclobutyl]methoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide is O=C1CCC(N2Cc3cc(NC(=O)CCNCC4CC[C@@H]4COCCCCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 4-(3-chloro-2-fluorophenoxy)-N-[4-[[(1S)-2-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropyl]amino]methyl]cyclobutyl]methoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is GYKMVWZIJADALV-SAVHVWLBSA-N. The full InChI is InChI=1S/C48H56ClFN8O7S/c49-37-6-4-7-39(43(37)50)65-35-15-18-48(19-16-35,26-34-5-3-8-40(54-34)56-47-53-22-24-66-47)46(63)52-20-1-2-23-64-29-31-10-9-30(31)27-51-21-17-42(60)55-33-11-12-36-32(25-33)28-58(45(36)62)38-13-14-41(59)57-44(38)61/h3-8,11-12,22,24-25,30-31,35,38,51H,1-2,9-10,13-21,23,26-29H2,(H,52,63)(H,55,60)(H,53,54,56)(H,57,59,61)/t30?,31-,35?,38?,48?/m1/s1.
What are the key properties of 4-(3-chloro-2-fluorophenoxy)-N-[4-[[(1S)-2-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropyl]amino]methyl]cyclobutyl]methoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?
4-(3-chloro-2-fluorophenoxy)-N-[4-[[(1S)-2-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropyl]amino]methyl]cyclobutyl]methoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 943.54 g/mol, XLogP of 6.94, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluorophenoxy)-N-[4-[[(1S)-2-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropyl]amino]methyl]cyclobutyl]methoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 156882611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).