3-fluoro-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

C24H19FN6O3 — CID 146559664

IUPAC3-fluoro-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
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4nccc(C(=O)O)c4F)cc3C2=O)n1
InChIInChI=1S/C24H19FN6O3/c1-13(2)31-12-27-29-22(31)18-4-3-5-19(28-18)30-11-15-7-6-14(10-17(15)23(30)32)21-20(25)16(24(33)34)8-9-26-21/h3-10,12-13H,11H2,1-2H3,(H,33,34)
InChIKeyMNDQMKSHCJRNQL-UHFFFAOYSA-N
MW458.45 g/mol
LogP3.98
Rot. Bonds5

About 3-fluoro-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-fluoro-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 146559664) has the molecular formula C24H19FN6O3 and a molecular weight of 458.45 g/mol. Its IUPAC name is 3-fluoro-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-fluoro-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 CID146559664
Molecular FormulaC24H19FN6O3
Molecular Weight458.45 g/mol
Exact Mass458.15
IUPAC Name3-fluoro-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
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4nccc(C(=O)O)c4F)cc3C2=O)n1
InChIInChI=1S/C24H19FN6O3/c1-13(2)31-12-27-29-22(31)18-4-3-5-19(28-18)30-11-15-7-6-14(10-17(15)23(30)32)21-20(25)16(24(33)34)8-9-26-21/h3-10,12-13H,11H2,1-2H3,(H,33,34)
InChIKeyMNDQMKSHCJRNQL-UHFFFAOYSA-N
XLogP3.98
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-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-fluoro-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 146559664) is 3-fluoro-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-fluoro-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-fluoro-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 CC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4nccc(C(=O)O)c4F)cc3C2=O)n1.
What is the InChIKey of 3-fluoro-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 MNDQMKSHCJRNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O3/c1-13(2)31-12-27-29-22(31)18-4-3-5-19(28-18)30-11-15-7-6-14(10-17(15)23(30)32)21-20(25)16(24(33)34)8-9-26-21/h3-10,12-13H,11H2,1-2H3,(H,33,34).
What are the key properties of 3-fluoro-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-fluoro-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 458.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-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 146559664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).