3-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C26H23N7O2 — CID 171515586

IUPAC3-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCCNc1cc(-c2cc(C#N)ccc2-c2nncn2C)cc(N2Cc3ccc(CO)cc3C2=O)n1
InChIInChI=1S/C26H23N7O2/c1-3-28-23-10-19(21-8-16(12-27)5-7-20(21)25-31-29-15-32(25)2)11-24(30-23)33-13-18-6-4-17(14-34)9-22(18)26(33)35/h4-11,15,34H,3,13-14H2,1-2H3,(H,28,30)
InChIKeyVHTYTROSWFTNHT-UHFFFAOYSA-N
MW465.52 g/mol
LogP3.50
Rot. Bonds6

About 3-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

3-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 171515586) has the molecular formula C26H23N7O2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 3-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name3-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID171515586
Molecular FormulaC26H23N7O2
Molecular Weight465.52 g/mol
Exact Mass465.19
IUPAC Name3-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCCNc1cc(-c2cc(C#N)ccc2-c2nncn2C)cc(N2Cc3ccc(CO)cc3C2=O)n1
InChIInChI=1S/C26H23N7O2/c1-3-28-23-10-19(21-8-16(12-27)5-7-20(21)25-31-29-15-32(25)2)11-24(30-23)33-13-18-6-4-17(14-34)9-22(18)26(33)35/h4-11,15,34H,3,13-14H2,1-2H3,(H,28,30)
InChIKeyVHTYTROSWFTNHT-UHFFFAOYSA-N
XLogP3.50
TPSA119.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 3-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 171515586) is 3-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 3-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 3-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is CCNc1cc(-c2cc(C#N)ccc2-c2nncn2C)cc(N2Cc3ccc(CO)cc3C2=O)n1.
What is the InChIKey of 3-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is VHTYTROSWFTNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O2/c1-3-28-23-10-19(21-8-16(12-27)5-7-20(21)25-31-29-15-32(25)2)11-24(30-23)33-13-18-6-4-17(14-34)9-22(18)26(33)35/h4-11,15,34H,3,13-14H2,1-2H3,(H,28,30).
What are the key properties of 3-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
3-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 465.52 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 171515586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).