N-[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C42H38F3N11O10 — CID 138694067

IUPACN-[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1nn(-c2ccc(C(=O)NCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1
InChIInChI=1S/C42H38F3N11O10/c43-42(44,45)21-50-30-17-23(13-16-47-30)39-52-27(19-66-39)37(61)51-26-18-55(54-34(26)35(46)59)24-9-7-22(8-10-24)36(60)49-15-3-1-2-14-48-32(58)20-65-29-6-4-5-25-33(29)41(64)56(40(25)63)28-11-12-31(57)53-38(28)62/h4-10,13,16-19,28H,1-3,11-12,14-15,20-21H2,(H2,46,59)(H,47,50)(H,48,58)(H,49,60)(H,51,61)(H,53,57,62)
InChIKeyJOUXXMAEHJJJGC-UHFFFAOYSA-N
MW913.83 g/mol
LogP2.74
Rot. Bonds18

About N-[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 138694067) has the molecular formula C42H38F3N11O10 and a molecular weight of 913.83 g/mol. Its IUPAC name is N-[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
PubChem CID138694067
Molecular FormulaC42H38F3N11O10
Molecular Weight913.83 g/mol
Exact Mass913.28
IUPAC NameN-[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1nn(-c2ccc(C(=O)NCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1
InChIInChI=1S/C42H38F3N11O10/c43-42(44,45)21-50-30-17-23(13-16-47-30)39-52-27(19-66-39)37(61)51-26-18-55(54-34(26)35(46)59)24-9-7-22(8-10-24)36(60)49-15-3-1-2-14-48-32(58)20-65-29-6-4-5-25-33(29)41(64)56(40(25)63)28-11-12-31(57)53-38(28)62/h4-10,13,16-19,28H,1-3,11-12,14-15,20-21H2,(H2,46,59)(H,47,50)(H,48,58)(H,49,60)(H,51,61)(H,53,57,62)
InChIKeyJOUXXMAEHJJJGC-UHFFFAOYSA-N
XLogP2.74
TPSA291.94 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.83
LogP ≤ 52.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 138694067) is N-[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is NC(=O)c1nn(-c2ccc(C(=O)NCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1.
What is the InChIKey of N-[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The InChIKey is JOUXXMAEHJJJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F3N11O10/c43-42(44,45)21-50-30-17-23(13-16-47-30)39-52-27(19-66-39)37(61)51-26-18-55(54-34(26)35(46)59)24-9-7-22(8-10-24)36(60)49-15-3-1-2-14-48-32(58)20-65-29-6-4-5-25-33(29)41(64)56(40(25)63)28-11-12-31(57)53-38(28)62/h4-10,13,16-19,28H,1-3,11-12,14-15,20-21H2,(H2,46,59)(H,47,50)(H,48,58)(H,49,60)(H,51,61)(H,53,57,62).
What are the key properties of N-[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
N-[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 913.83 g/mol, XLogP of 2.74, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138694067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).