N-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C42H40F3N11O10 — CID 138694883

IUPACN-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESCN(CCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC(F)(F)F)c4)n3)c(C(N)=O)n2)cc1
InChIInChI=1S/C42H40F3N11O10/c1-54(14-16-65-18-17-64-15-13-47-27-4-2-3-26-33(27)41(63)56(40(26)62)30-9-10-32(57)52-37(30)60)39(61)23-5-7-25(8-6-23)55-20-28(34(53-55)35(46)58)50-36(59)29-21-66-38(51-29)24-11-12-48-31(19-24)49-22-42(43,44)45/h2-8,11-12,19-21,30,47H,9-10,13-18,22H2,1H3,(H2,46,58)(H,48,49)(H,50,59)(H,52,57,60)
InChIKeyACCUCHRGVUSPPT-UHFFFAOYSA-N
MW915.84 g/mol
LogP2.87
Rot. Bonds19

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

N-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 138694883) has the molecular formula C42H40F3N11O10 and a molecular weight of 915.84 g/mol. Its IUPAC name is N-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl-methylcarbamoyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
PubChem CID138694883
Molecular FormulaC42H40F3N11O10
Molecular Weight915.84 g/mol
Exact Mass915.29
IUPAC NameN-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESCN(CCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC(F)(F)F)c4)n3)c(C(N)=O)n2)cc1
InChIInChI=1S/C42H40F3N11O10/c1-54(14-16-65-18-17-64-15-13-47-27-4-2-3-26-33(27)41(63)56(40(26)62)30-9-10-32(57)52-37(30)60)39(61)23-5-7-25(8-6-23)55-20-28(34(53-55)35(46)58)50-36(59)29-21-66-38(51-29)24-11-12-48-31(19-24)49-22-42(43,44)45/h2-8,11-12,19-21,30,47H,9-10,13-18,22H2,1H3,(H2,46,58)(H,48,49)(H,50,59)(H,52,57,60)
InChIKeyACCUCHRGVUSPPT-UHFFFAOYSA-N
XLogP2.87
TPSA275.31 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.84
LogP ≤ 52.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl-methylcarbamoyl]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-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl-methylcarbamoyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 138694883) is N-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl-methylcarbamoyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl-methylcarbamoyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is CN(CCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC(F)(F)F)c4)n3)c(C(N)=O)n2)cc1.
What is the InChIKey of N-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The InChIKey is ACCUCHRGVUSPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F3N11O10/c1-54(14-16-65-18-17-64-15-13-47-27-4-2-3-26-33(27)41(63)56(40(26)62)30-9-10-32(57)52-37(30)60)39(61)23-5-7-25(8-6-23)55-20-28(34(53-55)35(46)58)50-36(59)29-21-66-38(51-29)24-11-12-48-31(19-24)49-22-42(43,44)45/h2-8,11-12,19-21,30,47H,9-10,13-18,22H2,1H3,(H2,46,58)(H,48,49)(H,50,59)(H,52,57,60).
What are the key properties of N-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
N-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 915.84 g/mol, XLogP of 2.87, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138694883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).