N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C42H41F3N10O10 — CID 138727139

IUPACN-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1nn(-c2ccc(C(=O)NCCOCCOCCCc3cccc4c3C(O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1
InChIInChI=1S/C42H41F3N10O10/c43-42(44,45)22-49-31-19-25(12-13-47-31)39-51-29(21-65-39)37(59)50-28-20-54(53-34(28)35(46)57)26-8-6-24(7-9-26)36(58)48-14-16-64-18-17-63-15-2-4-23-3-1-5-27-33(23)41(62)55(40(27)61)30-10-11-32(56)52-38(30)60/h1,3,5-9,12-13,19-21,30,41,62H,2,4,10-11,14-18,22H2,(H2,46,57)(H,47,49)(H,48,58)(H,50,59)(H,52,56,60)
InChIKeyHNRGSIGBCDGQCT-UHFFFAOYSA-N
MW902.84 g/mol
LogP2.90
Rot. Bonds19

About N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 138727139) has the molecular formula C42H41F3N10O10 and a molecular weight of 902.84 g/mol. Its IUPAC name is N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]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-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
PubChem CID138727139
Molecular FormulaC42H41F3N10O10
Molecular Weight902.84 g/mol
Exact Mass902.30
IUPAC NameN-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1nn(-c2ccc(C(=O)NCCOCCOCCCc3cccc4c3C(O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1
InChIInChI=1S/C42H41F3N10O10/c43-42(44,45)22-49-31-19-25(12-13-47-31)39-51-29(21-65-39)37(59)50-28-20-54(53-34(28)35(46)57)26-8-6-24(7-9-26)36(58)48-14-16-64-18-17-63-15-2-4-23-3-1-5-27-33(23)41(62)55(40(27)61)30-10-11-32(56)52-38(30)60/h1,3,5-9,12-13,19-21,30,41,62H,2,4,10-11,14-18,22H2,(H2,46,57)(H,47,49)(H,48,58)(H,50,59)(H,52,56,60)
InChIKeyHNRGSIGBCDGQCT-UHFFFAOYSA-N
XLogP2.90
TPSA275.23 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.84
LogP ≤ 52.90
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]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-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 138727139) is N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]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-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]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-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is NC(=O)c1nn(-c2ccc(C(=O)NCCOCCOCCCc3cccc4c3C(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-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The InChIKey is HNRGSIGBCDGQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F3N10O10/c43-42(44,45)22-49-31-19-25(12-13-47-31)39-51-29(21-65-39)37(59)50-28-20-54(53-34(28)35(46)57)26-8-6-24(7-9-26)36(58)48-14-16-64-18-17-63-15-2-4-23-3-1-5-27-33(23)41(62)55(40(27)61)30-10-11-32(56)52-38(30)60/h1,3,5-9,12-13,19-21,30,41,62H,2,4,10-11,14-18,22H2,(H2,46,57)(H,47,49)(H,48,58)(H,50,59)(H,52,56,60).
What are the key properties of N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 902.84 g/mol, XLogP of 2.90, 19 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-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138727139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).