N-[3-carbamoyl-1-[4-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C45H44F3N11O10 — CID 138727445

IUPACN-[3-carbamoyl-1-[4-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1nn(-c2ccc(C(=O)NCCCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1
InChIInChI=1S/C45H44F3N11O10/c46-45(47,48)24-53-33-20-26(16-19-50-33)42-55-30(22-69-42)40(64)54-29-21-58(57-37(29)38(49)62)27-12-10-25(11-13-27)39(63)52-18-6-4-2-1-3-5-17-51-35(61)23-68-32-9-7-8-28-36(32)44(67)59(43(28)66)31-14-15-34(60)56-41(31)65/h7-13,16,19-22,31H,1-6,14-15,17-18,23-24H2,(H2,49,62)(H,50,53)(H,51,61)(H,52,63)(H,54,64)(H,56,60,65)
InChIKeyPYSCZXOWRMTJSW-UHFFFAOYSA-N
MW955.91 g/mol
LogP3.91
Rot. Bonds21

About N-[3-carbamoyl-1-[4-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[3-carbamoyl-1-[4-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 138727445) has the molecular formula C45H44F3N11O10 and a molecular weight of 955.91 g/mol. Its IUPAC name is N-[3-carbamoyl-1-[4-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]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-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
PubChem CID138727445
Molecular FormulaC45H44F3N11O10
Molecular Weight955.91 g/mol
Exact Mass955.32
IUPAC NameN-[3-carbamoyl-1-[4-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1nn(-c2ccc(C(=O)NCCCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1
InChIInChI=1S/C45H44F3N11O10/c46-45(47,48)24-53-33-20-26(16-19-50-33)42-55-30(22-69-42)40(64)54-29-21-58(57-37(29)38(49)62)27-12-10-25(11-13-27)39(63)52-18-6-4-2-1-3-5-17-51-35(61)23-68-32-9-7-8-28-36(32)44(67)59(43(28)66)31-14-15-34(60)56-41(31)65/h7-13,16,19-22,31H,1-6,14-15,17-18,23-24H2,(H2,49,62)(H,50,53)(H,51,61)(H,52,63)(H,54,64)(H,56,60,65)
InChIKeyPYSCZXOWRMTJSW-UHFFFAOYSA-N
XLogP3.91
TPSA291.94 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.91
LogP ≤ 53.91
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-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]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-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]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-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 138727445) is N-[3-carbamoyl-1-[4-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]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-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]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-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is NC(=O)c1nn(-c2ccc(C(=O)NCCCCCCCCNC(=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-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The InChIKey is PYSCZXOWRMTJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F3N11O10/c46-45(47,48)24-53-33-20-26(16-19-50-33)42-55-30(22-69-42)40(64)54-29-21-58(57-37(29)38(49)62)27-12-10-25(11-13-27)39(63)52-18-6-4-2-1-3-5-17-51-35(61)23-68-32-9-7-8-28-36(32)44(67)59(43(28)66)31-14-15-34(60)56-41(31)65/h7-13,16,19-22,31H,1-6,14-15,17-18,23-24H2,(H2,49,62)(H,50,53)(H,51,61)(H,52,63)(H,54,64)(H,56,60,65).
What are the key properties of N-[3-carbamoyl-1-[4-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
N-[3-carbamoyl-1-[4-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 955.91 g/mol, XLogP of 3.91, 21 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-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138727445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).