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

C26H20N6O3 — CID 146559642

IUPAC4-cyano-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4cc(C(=O)O)ccc4C#N)cc3C2=O)n1
InChIInChI=1S/C26H20N6O3/c1-15(2)32-14-28-30-24(32)22-4-3-5-23(29-22)31-13-19-9-6-16(10-21(19)25(31)33)20-11-17(26(34)35)7-8-18(20)12-27/h3-11,14-15H,13H2,1-2H3,(H,34,35)
InChIKeyXLMRJTYKAWSBKK-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.32
Rot. Bonds5

About 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

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 (PubChem CID 146559642) has the molecular formula C26H20N6O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-cyano-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
PubChem CID146559642
Molecular FormulaC26H20N6O3
Molecular Weight464.49 g/mol
Exact Mass464.16
IUPAC Name4-cyano-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4cc(C(=O)O)ccc4C#N)cc3C2=O)n1
InChIInChI=1S/C26H20N6O3/c1-15(2)32-14-28-30-24(32)22-4-3-5-23(29-22)31-13-19-9-6-16(10-21(19)25(31)33)20-11-17(26(34)35)7-8-18(20)12-27/h3-11,14-15H,13H2,1-2H3,(H,34,35)
InChIKeyXLMRJTYKAWSBKK-UHFFFAOYSA-N
XLogP4.32
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4cc(C(=O)O)ccc4C#N)cc3C2=O)n1.
What is the InChIKey of 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?
The InChIKey is XLMRJTYKAWSBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O3/c1-15(2)32-14-28-30-24(32)22-4-3-5-23(29-22)31-13-19-9-6-16(10-21(19)25(31)33)20-11-17(26(34)35)7-8-18(20)12-27/h3-11,14-15H,13H2,1-2H3,(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 464.49 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146559642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).