4-(4-chlorophenyl)-3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoic acid

C24H20ClFN8O2 — CID 118143186

About 4-(4-chlorophenyl)-3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoic acid

4-(4-chlorophenyl)-3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoic acid (PubChem CID 118143186) has the molecular formula C24H20ClFN8O2 and a molecular weight of 506.93 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoic acid
• PubChem CID: 118143186
• Molecular Formula: C24H20ClFN8O2
• Molecular Weight: 506.93 g/mol
• Exact Mass: 506.14
• IUPAC Name: 4-(4-chlorophenyl)-3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoic acid
• SMILES: Cn1nccc1Nc1nccc(-c2cc(F)n3c(C(CC(=O)O)Cc4ccc(Cl)cc4)nnc3c2)n1
• InChI: InChI=1S/C24H20ClFN8O2/c1-33-20(7-9-28-33)30-24-27-8-6-18(29-24)15-11-19(26)34-21(12-15)31-32-23(34)16(13-22(35)36)10-14-2-4-17(25)5-3-14/h2-9,11-12,16H,10,13H2,1H3,(H,35,36)(H,27,29,30)
• InChIKey: SFSWLVZZMAVEPU-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 123.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.93
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoic acid?

The IUPAC name of 4-(4-chlorophenyl)-3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoic acid (CID 118143186) is 4-(4-chlorophenyl)-3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoic acid.

What is the SMILES notation for 4-(4-chlorophenyl)-3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoic acid?

The canonical SMILES for 4-(4-chlorophenyl)-3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoic acid is Cn1nccc1Nc1nccc(-c2cc(F)n3c(C(CC(=O)O)Cc4ccc(Cl)cc4)nnc3c2)n1.

What is the InChIKey of 4-(4-chlorophenyl)-3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoic acid?

The InChIKey is SFSWLVZZMAVEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN8O2/c1-33-20(7-9-28-33)30-24-27-8-6-18(29-24)15-11-19(26)34-21(12-15)31-32-23(34)16(13-22(35)36)10-14-2-4-17(25)5-3-14/h2-9,11-12,16H,10,13H2,1H3,(H,35,36)(H,27,29,30).

What are the key properties of 4-(4-chlorophenyl)-3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoic acid?

4-(4-chlorophenyl)-3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoic acid has a molecular weight of 506.93 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoic acid is sourced from PubChem (CID 118143186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).