tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate

C36H37F3N8O3 — CID 165411421

IUPACtert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCNCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2=O)C(=O)OC(C)(C)C
InChIInChI=1S/C36H37F3N8O3/c1-35(2,3)50-34(49)45(4)11-10-41-18-22-13-27-28(29(14-22)36(37,38)39)19-47(33(27)48)31-16-24(15-30(43-31)23-7-8-23)25-9-6-21(17-40)12-26(25)32-44-42-20-46(32)5/h6,9,12-16,20,23,41H,7-8,10-11,18-19H2,1-5H3
InChIKeyRRJMDYMEUJOYFG-UHFFFAOYSA-N
MW686.74 g/mol
LogP6.43
Rot. Bonds9

About tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate (PubChem CID 165411421) has the molecular formula C36H37F3N8O3 and a molecular weight of 686.74 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate
PubChem CID165411421
Molecular FormulaC36H37F3N8O3
Molecular Weight686.74 g/mol
Exact Mass686.29
IUPAC Nametert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCNCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2=O)C(=O)OC(C)(C)C
InChIInChI=1S/C36H37F3N8O3/c1-35(2,3)50-34(49)45(4)11-10-41-18-22-13-27-28(29(14-22)36(37,38)39)19-47(33(27)48)31-16-24(15-30(43-31)23-7-8-23)25-9-6-21(17-40)12-26(25)32-44-42-20-46(32)5/h6,9,12-16,20,23,41H,7-8,10-11,18-19H2,1-5H3
InChIKeyRRJMDYMEUJOYFG-UHFFFAOYSA-N
XLogP6.43
TPSA129.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.74
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate (CID 165411421) is tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate is CN(CCNCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate?
The InChIKey is RRJMDYMEUJOYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N8O3/c1-35(2,3)50-34(49)45(4)11-10-41-18-22-13-27-28(29(14-22)36(37,38)39)19-47(33(27)48)31-16-24(15-30(43-31)23-7-8-23)25-9-6-21(17-40)12-26(25)32-44-42-20-46(32)5/h6,9,12-16,20,23,41H,7-8,10-11,18-19H2,1-5H3.
What are the key properties of tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate has a molecular weight of 686.74 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 165411421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).