4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid

C27H24F2N6O5 — CID 162752204

About 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid

4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid (PubChem CID 162752204) has the molecular formula C27H24F2N6O5 and a molecular weight of 550.52 g/mol. Its IUPAC name is 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid
• PubChem CID: 162752204
• Molecular Formula: C27H24F2N6O5
• Molecular Weight: 550.52 g/mol
• Exact Mass: 550.18
• IUPAC Name: 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid
• SMILES: CNc1cc(CCCc2cc(NC(=O)c3ccc(-c4ccnn4C)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O
• InChI: InChI=1S/C27H24F2N6O5/c1-30-22-10-14(18(28)12-16(22)26(37)38)4-3-5-15-11-23(17(27(39)40)13-19(15)29)32-25(36)21-7-6-20(33-34-21)24-8-9-31-35(24)2/h6-13,30H,3-5H2,1-2H3,(H,32,36)(H,37,38)(H,39,40)
• InChIKey: AUUONYWMMZUARA-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 159.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.52
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid?

The IUPAC name of 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid (CID 162752204) is 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid.

What is the SMILES notation for 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid?

The canonical SMILES for 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid is CNc1cc(CCCc2cc(NC(=O)c3ccc(-c4ccnn4C)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O.

What is the InChIKey of 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid?

The InChIKey is AUUONYWMMZUARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O5/c1-30-22-10-14(18(28)12-16(22)26(37)38)4-3-5-15-11-23(17(27(39)40)13-19(15)29)32-25(36)21-7-6-20(33-34-21)24-8-9-31-35(24)2/h6-13,30H,3-5H2,1-2H3,(H,32,36)(H,37,38)(H,39,40).

What are the key properties of 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid?

4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid has a molecular weight of 550.52 g/mol, XLogP of 4.02, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid is sourced from PubChem (CID 162752204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).