N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C46H46F5N11O9 — CID 138727157

IUPACN-[3-(difluoromethyl)-1-[4-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(NC4CCN(CCOCCOCCNC(=O)c5ccc(-n6cc(NC(=O)c7coc(-c8ccnc(NCC(F)(F)F)c8)n7)c(C(F)F)n6)cc5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C46H46F5N11O9/c47-39(48)38-32(56-41(65)33-24-71-43(57-33)27-10-13-52-35(22-27)54-25-46(49,50)51)23-61(59-38)29-6-4-26(5-7-29)40(64)53-14-18-69-20-21-70-19-17-60-15-11-28(12-16-60)55-31-3-1-2-30-37(31)45(68)62(44(30)67)34-8-9-36(63)58-42(34)66/h1-7,10,13,22-24,28,34,39,55H,8-9,11-12,14-21,25H2,(H,52,54)(H,53,64)(H,56,65)(H,58,63,66)
InChIKeyNEDLOBIINPJVJR-UHFFFAOYSA-N
MW991.93 g/mol
LogP4.83
Rot. Bonds20

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

N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 138727157) has the molecular formula C46H46F5N11O9 and a molecular weight of 991.93 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
PubChem CID138727157
Molecular FormulaC46H46F5N11O9
Molecular Weight991.93 g/mol
Exact Mass991.34
IUPAC NameN-[3-(difluoromethyl)-1-[4-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(NC4CCN(CCOCCOCCNC(=O)c5ccc(-n6cc(NC(=O)c7coc(-c8ccnc(NCC(F)(F)F)c8)n7)c(C(F)F)n6)cc5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C46H46F5N11O9/c47-39(48)38-32(56-41(65)33-24-71-43(57-33)27-10-13-52-35(22-27)54-25-46(49,50)51)23-61(59-38)29-6-4-26(5-7-29)40(64)53-14-18-69-20-21-70-19-17-60-15-11-28(12-16-60)55-31-3-1-2-30-37(31)45(68)62(44(30)67)34-8-9-36(63)58-42(34)66/h1-7,10,13,22-24,28,34,39,55H,8-9,11-12,14-21,25H2,(H,52,54)(H,53,64)(H,56,65)(H,58,63,66)
InChIKeyNEDLOBIINPJVJR-UHFFFAOYSA-N
XLogP4.83
TPSA244.25 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.93
LogP ≤ 54.83
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]ethoxy]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-(difluoromethyl)-1-[4-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 138727157) is N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]ethoxy]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-(difluoromethyl)-1-[4-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]ethoxy]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-(difluoromethyl)-1-[4-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is O=C1CCC(N2C(=O)c3cccc(NC4CCN(CCOCCOCCNC(=O)c5ccc(-n6cc(NC(=O)c7coc(-c8ccnc(NCC(F)(F)F)c8)n7)c(C(F)F)n6)cc5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The InChIKey is NEDLOBIINPJVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46F5N11O9/c47-39(48)38-32(56-41(65)33-24-71-43(57-33)27-10-13-52-35(22-27)54-25-46(49,50)51)23-61(59-38)29-6-4-26(5-7-29)40(64)53-14-18-69-20-21-70-19-17-60-15-11-28(12-16-60)55-31-3-1-2-30-37(31)45(68)62(44(30)67)34-8-9-36(63)58-42(34)66/h1-7,10,13,22-24,28,34,39,55H,8-9,11-12,14-21,25H2,(H,52,54)(H,53,64)(H,56,65)(H,58,63,66).
What are the key properties of N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 991.93 g/mol, XLogP of 4.83, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138727157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).