3-[3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]azetidin-1-yl]pyrrolidine-1-carbonitrile

C33H37F3N8O — CID 178119589

IUPAC3-[3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]azetidin-1-yl]pyrrolidine-1-carbonitrile
SMILESCC1CC(c2cccc(N3Cc4c(cc(CN(C)C5CN(C6CCN(C#N)C6)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C33H37F3N8O/c1-21-12-32(13-21,31-39-38-20-41(31)3)23-5-4-6-24(11-23)44-18-28-27(30(44)45)9-22(10-29(28)33(34,35)36)14-40(2)26-16-43(17-26)25-7-8-42(15-25)19-37/h4-6,9-11,20-21,25-26H,7-8,12-18H2,1-3H3
InChIKeyHJXGLFNIEBUELN-UHFFFAOYSA-N
MW618.71 g/mol
LogP4.38
Rot. Bonds7

About 3-[3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]azetidin-1-yl]pyrrolidine-1-carbonitrile

3-[3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]azetidin-1-yl]pyrrolidine-1-carbonitrile (PubChem CID 178119589) has the molecular formula C33H37F3N8O and a molecular weight of 618.71 g/mol. Its IUPAC name is 3-[3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]azetidin-1-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]azetidin-1-yl]pyrrolidine-1-carbonitrile
PubChem CID178119589
Molecular FormulaC33H37F3N8O
Molecular Weight618.71 g/mol
Exact Mass618.30
IUPAC Name3-[3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]azetidin-1-yl]pyrrolidine-1-carbonitrile
SMILESCC1CC(c2cccc(N3Cc4c(cc(CN(C)C5CN(C6CCN(C#N)C6)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C33H37F3N8O/c1-21-12-32(13-21,31-39-38-20-41(31)3)23-5-4-6-24(11-23)44-18-28-27(30(44)45)9-22(10-29(28)33(34,35)36)14-40(2)26-16-43(17-26)25-7-8-42(15-25)19-37/h4-6,9-11,20-21,25-26H,7-8,12-18H2,1-3H3
InChIKeyHJXGLFNIEBUELN-UHFFFAOYSA-N
XLogP4.38
TPSA84.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.71
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 3-[3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]azetidin-1-yl]pyrrolidine-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]azetidin-1-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]azetidin-1-yl]pyrrolidine-1-carbonitrile (CID 178119589) is 3-[3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]azetidin-1-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]azetidin-1-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]azetidin-1-yl]pyrrolidine-1-carbonitrile is CC1CC(c2cccc(N3Cc4c(cc(CN(C)C5CN(C6CCN(C#N)C6)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1.
What is the InChIKey of 3-[3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]azetidin-1-yl]pyrrolidine-1-carbonitrile?
The InChIKey is HJXGLFNIEBUELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N8O/c1-21-12-32(13-21,31-39-38-20-41(31)3)23-5-4-6-24(11-23)44-18-28-27(30(44)45)9-22(10-29(28)33(34,35)36)14-40(2)26-16-43(17-26)25-7-8-42(15-25)19-37/h4-6,9-11,20-21,25-26H,7-8,12-18H2,1-3H3.
What are the key properties of 3-[3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]azetidin-1-yl]pyrrolidine-1-carbonitrile?
3-[3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]azetidin-1-yl]pyrrolidine-1-carbonitrile has a molecular weight of 618.71 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]azetidin-1-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 178119589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).