3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid

C25H20FN5O3 — CID 146559593

IUPAC3-fluoro-4-[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(-c4ccc(C(=O)O)cc4F)cc3C2=O)n1
InChIInChI=1S/C25H20FN5O3/c1-14(2)31-13-27-29-23(31)21-4-3-5-22(28-21)30-12-17-7-6-15(10-19(17)24(30)32)18-9-8-16(25(33)34)11-20(18)26/h3-11,13-14H,12H2,1-2H3,(H,33,34)
InChIKeyAHAZMXTWVHXEEK-UHFFFAOYSA-N
MW457.47 g/mol
LogP4.59
Rot. Bonds5

About 3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid

3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid (PubChem CID 146559593) has the molecular formula C25H20FN5O3 and a molecular weight of 457.47 g/mol. Its IUPAC name is 3-fluoro-4-[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 Name3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
PubChem CID146559593
Molecular FormulaC25H20FN5O3
Molecular Weight457.47 g/mol
Exact Mass457.16
IUPAC Name3-fluoro-4-[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(-c4ccc(C(=O)O)cc4F)cc3C2=O)n1
InChIInChI=1S/C25H20FN5O3/c1-14(2)31-13-27-29-23(31)21-4-3-5-22(28-21)30-12-17-7-6-15(10-19(17)24(30)32)18-9-8-16(25(33)34)11-20(18)26/h3-11,13-14H,12H2,1-2H3,(H,33,34)
InChIKeyAHAZMXTWVHXEEK-UHFFFAOYSA-N
XLogP4.59
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[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 3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid (CID 146559593) is 3-fluoro-4-[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 3-fluoro-4-[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 3-fluoro-4-[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(-c4ccc(C(=O)O)cc4F)cc3C2=O)n1.
What is the InChIKey of 3-fluoro-4-[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 AHAZMXTWVHXEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O3/c1-14(2)31-13-27-29-23(31)21-4-3-5-22(28-21)30-12-17-7-6-15(10-19(17)24(30)32)18-9-8-16(25(33)34)11-20(18)26/h3-11,13-14H,12H2,1-2H3,(H,33,34).
What are the key properties of 3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
3-fluoro-4-[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 457.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[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 146559593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).