2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]ethoxy]ethylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C43H42F3N11O8 — CID 138728626

IUPAC2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]ethoxy]ethylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(NCCNCCOCCNC(=O)c4ccc(-n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)(F)F)n5)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C43H42F3N11O8/c44-43(45,46)36-30(52-38(60)31-23-65-40(53-31)26-12-13-49-33(20-26)51-21-24-4-5-24)22-56(55-36)27-8-6-25(7-9-27)37(59)50-17-19-64-18-16-47-14-15-48-29-3-1-2-28-35(29)42(63)57(41(28)62)32-10-11-34(58)54-39(32)61/h1-3,6-9,12-13,20,22-24,32,47-48H,4-5,10-11,14-19,21H2,(H,49,51)(H,50,59)(H,52,60)(H,54,58,61)
InChIKeyRPEVIDOVLHHGCE-UHFFFAOYSA-N
MW897.87 g/mol
LogP3.86
Rot. Bonds19

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

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]ethoxy]ethylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 138728626) has the molecular formula C43H42F3N11O8 and a molecular weight of 897.87 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]ethoxy]ethylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]ethoxy]ethylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide
PubChem CID138728626
Molecular FormulaC43H42F3N11O8
Molecular Weight897.87 g/mol
Exact Mass897.32
IUPAC Name2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]ethoxy]ethylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(NCCNCCOCCNC(=O)c4ccc(-n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)(F)F)n5)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C43H42F3N11O8/c44-43(45,46)36-30(52-38(60)31-23-65-40(53-31)26-12-13-49-33(20-26)51-21-24-4-5-24)22-56(55-36)27-8-6-25(7-9-27)37(59)50-17-19-64-18-16-47-14-15-48-29-3-1-2-28-35(29)42(63)57(41(28)62)32-10-11-34(58)54-39(32)61/h1-3,6-9,12-13,20,22-24,32,47-48H,4-5,10-11,14-19,21H2,(H,49,51)(H,50,59)(H,52,60)(H,54,58,61)
InChIKeyRPEVIDOVLHHGCE-UHFFFAOYSA-N
XLogP3.86
TPSA243.81 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.87
LogP ≤ 53.86
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 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]ethoxy]ethylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]ethoxy]ethylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]ethoxy]ethylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 138728626) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]ethoxy]ethylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]ethoxy]ethylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]ethoxy]ethylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide is O=C1CCC(N2C(=O)c3cccc(NCCNCCOCCNC(=O)c4ccc(-n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)(F)F)n5)cc4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]ethoxy]ethylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is RPEVIDOVLHHGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42F3N11O8/c44-43(45,46)36-30(52-38(60)31-23-65-40(53-31)26-12-13-49-33(20-26)51-21-24-4-5-24)22-56(55-36)27-8-6-25(7-9-27)37(59)50-17-19-64-18-16-47-14-15-48-29-3-1-2-28-35(29)42(63)57(41(28)62)32-10-11-34(58)54-39(32)61/h1-3,6-9,12-13,20,22-24,32,47-48H,4-5,10-11,14-19,21H2,(H,49,51)(H,50,59)(H,52,60)(H,54,58,61).
What are the key properties of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]ethoxy]ethylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]ethoxy]ethylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 897.87 g/mol, XLogP of 3.86, 19 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]ethoxy]ethylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138728626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).