3-[2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C35H36F3N9O5 — CID 171515051

IUPAC3-[2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCn1cnnc1-c1ccc(C#N)cc1-c1cc(NCCC#N)nc(N2Cc3c(cc(OCCOCCOCCOCCN)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C35H36F3N9O5/c1-46-22-43-45-33(46)26-4-3-23(20-41)15-27(26)24-16-31(42-7-2-5-39)44-32(17-24)47-21-29-28(34(47)48)18-25(19-30(29)35(36,37)38)52-14-13-51-12-11-50-10-9-49-8-6-40/h3-4,15-19,22H,2,6-14,21,40H2,1H3,(H,42,44)
InChIKeyLSRKTWVRBXYGNG-UHFFFAOYSA-N
MW719.72 g/mol
LogP4.31
Rot. Bonds18

About 3-[2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

3-[2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 171515051) has the molecular formula C35H36F3N9O5 and a molecular weight of 719.72 g/mol. Its IUPAC name is 3-[2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name3-[2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID171515051
Molecular FormulaC35H36F3N9O5
Molecular Weight719.72 g/mol
Exact Mass719.28
IUPAC Name3-[2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCn1cnnc1-c1ccc(C#N)cc1-c1cc(NCCC#N)nc(N2Cc3c(cc(OCCOCCOCCOCCN)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C35H36F3N9O5/c1-46-22-43-45-33(46)26-4-3-23(20-41)15-27(26)24-16-31(42-7-2-5-39)44-32(17-24)47-21-29-28(34(47)48)18-25(19-30(29)35(36,37)38)52-14-13-51-12-11-50-10-9-49-8-6-40/h3-4,15-19,22H,2,6-14,21,40H2,1H3,(H,42,44)
InChIKeyLSRKTWVRBXYGNG-UHFFFAOYSA-N
XLogP4.31
TPSA186.46 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.72
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 3-[2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 171515051) is 3-[2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 3-[2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 3-[2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is Cn1cnnc1-c1ccc(C#N)cc1-c1cc(NCCC#N)nc(N2Cc3c(cc(OCCOCCOCCOCCN)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 3-[2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is LSRKTWVRBXYGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N9O5/c1-46-22-43-45-33(46)26-4-3-23(20-41)15-27(26)24-16-31(42-7-2-5-39)44-32(17-24)47-21-29-28(34(47)48)18-25(19-30(29)35(36,37)38)52-14-13-51-12-11-50-10-9-49-8-6-40/h3-4,15-19,22H,2,6-14,21,40H2,1H3,(H,42,44).
What are the key properties of 3-[2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
3-[2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 719.72 g/mol, XLogP of 4.31, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 171515051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).