3-cyano-6-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid

C26H21N7O3 — CID 146559626

IUPAC3-cyano-6-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid
SMILESCc1cc(C(=O)O)c(C#N)c(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C)n2)C3)n1
InChIInChI=1S/C26H21N7O3/c1-14(2)33-13-28-31-24(33)21-5-4-6-22(30-21)32-12-17-8-7-16(10-18(17)25(32)34)23-20(11-27)19(26(35)36)9-15(3)29-23/h4-10,13-14H,12H2,1-3H3,(H,35,36)
InChIKeyMVZKXNAHFOGVJX-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.02
Rot. Bonds5

About 3-cyano-6-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid

3-cyano-6-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid (PubChem CID 146559626) has the molecular formula C26H21N7O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is 3-cyano-6-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-cyano-6-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid
PubChem CID146559626
Molecular FormulaC26H21N7O3
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Name3-cyano-6-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid
SMILESCc1cc(C(=O)O)c(C#N)c(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C)n2)C3)n1
InChIInChI=1S/C26H21N7O3/c1-14(2)33-13-28-31-24(33)21-5-4-6-22(30-21)32-12-17-8-7-16(10-18(17)25(32)34)23-20(11-27)19(26(35)36)9-15(3)29-23/h4-10,13-14H,12H2,1-3H3,(H,35,36)
InChIKeyMVZKXNAHFOGVJX-UHFFFAOYSA-N
XLogP4.02
TPSA137.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-cyano-6-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-6-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid?
The IUPAC name of 3-cyano-6-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid (CID 146559626) is 3-cyano-6-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-cyano-6-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-cyano-6-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid is Cc1cc(C(=O)O)c(C#N)c(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C)n2)C3)n1.
What is the InChIKey of 3-cyano-6-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid?
The InChIKey is MVZKXNAHFOGVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O3/c1-14(2)33-13-28-31-24(33)21-5-4-6-22(30-21)32-12-17-8-7-16(10-18(17)25(32)34)23-20(11-27)19(26(35)36)9-15(3)29-23/h4-10,13-14H,12H2,1-3H3,(H,35,36).
What are the key properties of 3-cyano-6-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid?
3-cyano-6-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid has a molecular weight of 479.50 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 146559626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).