4-[2-cyclopropyl-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C31H28F3N7O2 — CID 165411355

IUPAC4-[2-cyclopropyl-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCNCCOCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2=O
InChIInChI=1S/C31H28F3N7O2/c1-36-7-8-43-16-19-10-24-25(26(11-19)31(32,33)34)15-41(30(24)42)28-13-21(12-27(38-28)20-4-5-20)22-6-3-18(14-35)9-23(22)29-39-37-17-40(29)2/h3,6,9-13,17,20,36H,4-5,7-8,15-16H2,1-2H3
InChIKeyWBPNRMJRYLYUCR-UHFFFAOYSA-N
MW587.61 g/mol
LogP5.21
Rot. Bonds9

About 4-[2-cyclopropyl-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-cyclopropyl-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 165411355) has the molecular formula C31H28F3N7O2 and a molecular weight of 587.61 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-[2-cyclopropyl-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID165411355
Molecular FormulaC31H28F3N7O2
Molecular Weight587.61 g/mol
Exact Mass587.23
IUPAC Name4-[2-cyclopropyl-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCNCCOCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2=O
InChIInChI=1S/C31H28F3N7O2/c1-36-7-8-43-16-19-10-24-25(26(11-19)31(32,33)34)15-41(30(24)42)28-13-21(12-27(38-28)20-4-5-20)22-6-3-18(14-35)9-23(22)29-39-37-17-40(29)2/h3,6,9-13,17,20,36H,4-5,7-8,15-16H2,1-2H3
InChIKeyWBPNRMJRYLYUCR-UHFFFAOYSA-N
XLogP5.21
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.61
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

Cbl-b-IN-9
CID 167404364
2-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350377
methyl 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoate
CID 146559555
methyl 4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate
CID 146559632
Cyclopropanecarboxylic acid (5-{4-[3-(4-cyano-benzyloxy)-azetidine-1-carbonyl]-phenyl}-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-amide
CID 67329408
US9908886, Example 188
CID 117747308
Preparation of methyl 2-(6-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-3-oxoisoindoline-5-carboxylate
CID 135351087
US10450301, Example 3
CID 135388602
methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-oxo-6-pyridin-3-yl-3H-isoindole-5-carboxylate
CID 137554712
3-cyano-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559620
4-cyano-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559642
6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 146559646

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 4-[2-cyclopropyl-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 165411355) is 4-[2-cyclopropyl-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 4-[2-cyclopropyl-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 4-[2-cyclopropyl-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is CNCCOCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2=O.
What is the InChIKey of 4-[2-cyclopropyl-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is WBPNRMJRYLYUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O2/c1-36-7-8-43-16-19-10-24-25(26(11-19)31(32,33)34)15-41(30(24)42)28-13-21(12-27(38-28)20-4-5-20)22-6-3-18(14-35)9-23(22)29-39-37-17-40(29)2/h3,6,9-13,17,20,36H,4-5,7-8,15-16H2,1-2H3.
What are the key properties of 4-[2-cyclopropyl-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
4-[2-cyclopropyl-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 587.61 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 165411355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).